IR-820

CAT: 0127-OR1013570-05Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1013570-05Size:25 g

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CAS Number

172616-80-7

Purity

97%

Smiles

[Na+].CC1(C)\C(=C\C=C\2/CCCC(=C2Cl)\C=C\C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)\N(CCCCS(=O)(=O)[O-])c6ccc7ccccc7c16

Chemical Information

2-(2-(2-chloro-3-((1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2h-benzo(e)indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,1-dimethyl-3-(4-sulfobutyl)-1h-benzo(e)indolium hydroxide, inner salt, sodium salt

CAS Number	172616-80-7
PubChem CID	16089390
IUPAC Name	sodium 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Molecular Formula	C46H50ClN2NaO6S2
Molecular Weight	849.5
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Heavy Atom Count	58
Formal Charge	0
Complexity	1710

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C.[Na+]

InChI

InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1

InChIKey

RANIQVAJHXBIAY-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 172616-80-7

CID: 16089390

Formula: C46H50ClN2NaO6S2

MW: 849.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	849.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	848.2696516
Monoisotopic Mass	848.2696516
Topological Polar Surface Area	137 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1710
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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