4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid

C43H49N2O2S+ — CID 76584111

IUPAC4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid
SMILESCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C43H48N2O2S/c1-7-28-44-36-18-11-9-16-34(36)42(3,4)38(44)26-22-30-14-13-15-31(40(30)48-33-24-20-32(21-25-33)41(46)47)23-27-39-43(5,6)35-17-10-12-19-37(35)45(39)29-8-2/h9-12,16-27H,7-8,13-15,28-29H2,1-6H3/p+1
InChIKeyKNUMBAHLYPMRON-UHFFFAOYSA-O
MW657.94 g/mol
LogP10.98
Rot. Bonds10

About 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid

4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid (PubChem CID 76584111) has the molecular formula C43H49N2O2S+ and a molecular weight of 657.94 g/mol. Its IUPAC name is 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid
PubChem CID76584111
Molecular FormulaC43H49N2O2S+
Molecular Weight657.94 g/mol
Exact Mass657.35
IUPAC Name4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid
SMILESCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C43H48N2O2S/c1-7-28-44-36-18-11-9-16-34(36)42(3,4)38(44)26-22-30-14-13-15-31(40(30)48-33-24-20-32(21-25-33)41(46)47)23-27-39-43(5,6)35-17-10-12-19-37(35)45(39)29-8-2/h9-12,16-27H,7-8,13-15,28-29H2,1-6H3/p+1
InChIKeyKNUMBAHLYPMRON-UHFFFAOYSA-O
XLogP10.98
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid (CID 76584111) is 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid is CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid?
The InChIKey is KNUMBAHLYPMRON-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N2O2S/c1-7-28-44-36-18-11-9-16-34(36)42(3,4)38(44)26-22-30-14-13-15-31(40(30)48-33-24-20-32(21-25-33)41(46)47)23-27-39-43(5,6)35-17-10-12-19-37(35)45(39)29-8-2/h9-12,16-27H,7-8,13-15,28-29H2,1-6H3/p+1.
What are the key properties of 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid?
4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid has a molecular weight of 657.94 g/mol, XLogP of 10.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid is sourced from PubChem (CID 76584111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).