Dacuronium bromide

CAT: 0926-CBA11586-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-CBA11586-01Size:10 mg

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CAS Number

27115-86-2

Smiles

CC (=O) OC1CC2CCC3C (C2 (CC1[N+]4 (CCCCC4) C) C) CCC5 (C3CC (C5O) [N+]6 (CCCCC6) C) C.[Br-].[Br-]

Molecular Formula

C33H58Br2N2O3

Molecular Weight

690.6 g/mol

Controlled

Chemical Information

Dacuronium Bromide

See also: Dacuronium (has active moiety).

CAS Number	27115-86-2
PubChem CID	14029396
IUPAC Name	[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
Molecular Formula	C33H58Br2N2O3
Molecular Weight	690.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	40
Formal Charge	0
Complexity	895

SMILES

CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5O)[N+]6(CCCCC6)C)C.[Br-].[Br-]

InChI

InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1

InChIKey

SUKULMJPMHYWKC-GMMLHHOXSA-L

Chemical Structure

2D Structure

CAS: 27115-86-2

CID: 14029396

Formula: C33H58Br2N2O3

MW: 690.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	690.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	690.27937
Monoisotopic Mass	688.28142
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	895
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
T23961-01	Dacuronium bromide
AR-D06268-01	Dacuronium Dibromide (Pancuronium Bromide EP Impurity A, Pancuronium Bromide USP Related Compound C)
T23960-01	Dacuronium
29309654-500g	Hexadecyltrimethylammonium bromide (Cetyltrimethylammonium bromide)
CB0105	Cetyldimethylethyl ammonium bromide (Ethylhexadecyldimethylammonium bromide)
AR-I03852-01	Ipratropium Bromide Impurity 11 Bromide
AR-R11297-01	Rocuronium Bromide Impurity 7 Bromide
AR-U01225-01	Umeclidinium Bromide Impurity 6 Bromide
O5553-02	Octylonium Bromide (Spasmonen. Otilonium Bromide)
AR-I03850-01	Ipratropium Bromide Impurity 6 Bromide

Dacuronium bromide

Chemical Information

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