ICG-OSu

CAT: 0607-C8220-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-C8220-1Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1622335-40-3

Form

A solid

Molecular Formula

C49H53N3O7S

Molecular Weight

828.03

Shipping Conditions

Blue ice

Storage Conditions

-20°C, protect from light.

Chemical Information

ICG-OSu

CAS Number	1622335-40-3
PubChem CID	138376165
IUPAC Name	4-[(2Z)-2-[(2E,4E,6E)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Molecular Formula	C49H53N3O7S
Molecular Weight	828.0
XLogP	8.9
Topological Polar Surface Area	136
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Heavy Atom Count	60
Formal Charge	0
Complexity	1820

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)ON4C(=O)CCC4=O)/C=C/C=C/C=C/C=C\5/C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)C

InChI

InChI=1S/C49H53N3O7S/c1-48(2)41(50(39-28-26-35-19-12-14-21-37(35)46(39)48)32-16-8-11-25-45(55)59-52-43(53)30-31-44(52)54)23-9-6-5-7-10-24-42-49(3,4)47-38-22-15-13-20-36(38)27-29-40(47)51(42)33-17-18-34-60(56,57)58/h5-7,9-10,12-15,19-24,26-29H,8,11,16-18,25,30-34H2,1-4H3

InChIKey

KDJUNNVUQBKNAY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1622335-40-3

CID: 138376165

Formula: C49H53N3O7S

MW: 828.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	828.0
XLogP3	8.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Exact Mass	827.36042221
Monoisotopic Mass	827.36042221
Topological Polar Surface Area	136 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1820
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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