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IR-783

CAT: 0127-BUP11673-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11673-02Size:50 mg
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CAS Number
115970-66-6
Purity
=98%
Smiles
[Na+].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS([O-])(=O)=O)c2ccccc12

Chemical Information

Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)ethenyl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate

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CAS Number115970-66-6
PubChem CID53438012
IUPAC Namesodium 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
Molecular FormulaC38H46ClN2NaO6S2
Molecular Weight749.4
Topological Polar Surface Area137
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1460
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
InChI
InChI=1S/C38H47ClN2O6S2.Na/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKey
QQIQAVJARACLHE-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)ethenyl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate
CAS: 115970-66-6
CID: 53438012
Formula: C38H46ClN2NaO6S2
MW: 749.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight749.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass748.2383515
Monoisotopic Mass748.2383515
Topological Polar Surface Area137 Ų
Heavy Atom Count50
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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