Dicyanocobinamide

CAT: 0926-CBA79236-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-CBA79236-02Size:50 mg

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CAS Number

27792-36-5

MDL Number

MFCD00056330

Smiles

CC1=C2C (C (C ([N-]2) C3 (C (C (C (=N3) C (=C4C (C (C (=N4) C=C5C (C (C1=N5) CCC (=O) N) (C) C) CCC (=O) N) (C) CC (=O) N) C) CCC (=O) N) (C) CC (=O) N) C) CC (=O) N) (C) CCC (=O) NCC (C) O.[C-]#N.[C-]#N.[Co]

Molecular Formula

C50H72CoN13O8-3

Molecular Weight

1,042.12 g/mol

Controlled

Yes

Chemical Information

Cobinamide dicyanide

CAS Number	27792-36-5
PubChem CID	6450878
IUPAC Name	cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;dicyanide
Molecular Formula	C50H72CoN13O8-3
Molecular Weight	1042.1
Topological Polar Surface Area	394
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	20
Heavy Atom Count	72
Formal Charge	-3
Complexity	2440

SMILES

C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/C([C@@H](C(=N3)/C(=C\4/[C@]([C@H](C([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[C-]#N.[C-]#N.[Co]

InChI

InChI=1S/C48H73N11O8.2CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);;;/q;2*-1;/p-1/t23?,26-,27-,28-,29+,43?,45-,46+,47+,48+;;;/m1.../s1

InChIKey

NWXVHVXSDZHCFS-TWXWJCICSA-M

Chemical Structure

2D Structure

CAS: 27792-36-5

CID: 6450878

Formula: C50H72CoN13O8-3

MW: 1042.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1042.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	20
Exact Mass	1041.495875
Monoisotopic Mass	1041.495875
Topological Polar Surface Area	394 Å²
Heavy Atom Count	72
Formal Charge	-3
Complexity	2440
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-139036	Dicyanocobinamide

Dicyanocobinamide

Chemical Information

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