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Cy7 carboxylic acid

CAT: 0127-OR1102283-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1102283-01Size:1 mg
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CAS Number
1628790-40-8
MDL Number
MFCD28385496
Purity
96%
Smiles
CC1 (C) C (/C=C/C2=C/C (CCC2) =C/C=C3N (CCCCCC (O) =O) C4=C (C=CC=C4) C3 (C) C) =[N+] (C) C5=C1C=CC=C5.[Cl-]

Chemical Information

Cyanine7 carboxylic acid
CAS Number1628790-40-8
PubChem CID135564348
IUPAC Name6-[(2E)-3,3-dimethyl-2-[2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoic acid chloride
Molecular FormulaC37H45ClN2O2
Molecular Weight585.2
Topological Polar Surface Area43.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity1130
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC(=C/C=C/4\C(C5=CC=CC=C5N4CCCCCC(=O)O)(C)C)CCC3)C)C.[Cl-]
InChI
InChI=1S/C37H44N2O2.ClH/c1-36(2)29-16-8-10-18-31(29)38(5)33(36)23-21-27-14-13-15-28(26-27)22-24-34-37(3,4)30-17-9-11-19-32(30)39(34)25-12-6-7-20-35(40)41;/h8-11,16-19,21-24,26H,6-7,12-15,20,25H2,1-5H3;1H
InChIKey
FOVQXMYLXAXGJR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyanine7 carboxylic acid
CAS: 1628790-40-8
CID: 135564348
Formula: C37H45ClN2O2
MW: 585.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass584.3169564
Monoisotopic Mass584.3169564
Topological Polar Surface Area43.6 Ų
Heavy Atom Count42
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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