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Sulfo-Cy5 amine

CAT: 0127-OR1005394Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
2183440-44-8
Purity
98%
Smiles
O=C(CCCCC[N+]1=C(/C=C/C=C/C=C2N(C)C3=CC=C(S(=O)(O)=O)C=C3C2(C)C)C(C)(C)C4=C1C=CC(S(=O)([O-])=O)=C4)NCCCCCCN

Chemical Information

Sulfo-Cyanine5 amine
CAS Number2183440-44-8
PubChem CID126455647
IUPAC Name1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
Molecular FormulaC38H52N4O7S2
Molecular Weight741.0
XLogP2.1
Topological Polar Surface Area194
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count15
Heavy Atom Count51
Formal Charge0
Complexity1530
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC=CC=C3C(C4=C(N3CCCCCC(=O)NCCCCCC[NH3+])C=CC(=C4)S(=O)(=O)[O-])(C)C)C)C
InChI
InChI=1S/C38H52N4O7S2/c1-37(2)30-26-28(50(44,45)46)19-21-32(30)41(5)34(37)16-10-8-11-17-35-38(3,4)31-27-29(51(47,48)49)20-22-33(31)42(35)25-15-9-12-18-36(43)40-24-14-7-6-13-23-39/h8,10-11,16-17,19-22,26-27H,6-7,9,12-15,18,23-25,39H2,1-5H3,(H2-,40,43,44,45,46,47,48,49)
InChIKey
YAAUASLQACUDFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulfo-Cyanine5 amine
CAS: 2183440-44-8
CID: 126455647
Formula: C38H52N4O7S2
MW: 741.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight741.0
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count15
Exact Mass740.32774236
Monoisotopic Mass740.32774236
Topological Polar Surface Area194 Ų
Heavy Atom Count51
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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