2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid

C46H47N2O8S3+ — CID 177483228

About 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid

2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid (PubChem CID 177483228) has the molecular formula C46H47N2O8S3+ and a molecular weight of 852.09 g/mol. Its IUPAC name is 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
• PubChem CID: 177483228
• Molecular Formula: C46H47N2O8S3+
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.25
• IUPAC Name: 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid
• SMILES: CC1(C)C(/C=C/C2=C(SCC(=O)O)/C(=C/C=C3/N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H46N2O8S3/c1-45(2)37-26-35(58(51,52)53)20-22-39(37)47(28-31-12-7-5-8-13-31)41(45)24-18-33-16-11-17-34(44(33)57-30-43(49)50)19-25-42-46(3,4)38-27-36(59(54,55)56)21-23-40(38)48(42)29-32-14-9-6-10-15-32/h5-10,12-15,18-27H,11,16-17,28-30H2,1-4H3,(H2-,49,50,51,52,53,54,55,56)/p+1
• InChIKey: HEVSCDGTVJBAPD-UHFFFAOYSA-O
• XLogP: 9.38
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

The IUPAC name of 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid (CID 177483228) is 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

The canonical SMILES for 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid is CC1(C)C(/C=C/C2=C(SCC(=O)O)/C(=C/C=C3/N(Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](Cc2ccccc2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

The InChIKey is HEVSCDGTVJBAPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H46N2O8S3/c1-45(2)37-26-35(58(51,52)53)20-22-39(37)47(28-31-12-7-5-8-13-31)41(45)24-18-33-16-11-17-34(44(33)57-30-43(49)50)19-25-42-46(3,4)38-27-36(59(54,55)56)21-23-40(38)48(42)29-32-14-9-6-10-15-32/h5-10,12-15,18-27H,11,16-17,28-30H2,1-4H3,(H2-,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid?

2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid has a molecular weight of 852.09 g/mol, XLogP of 9.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E)-2-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylacetic acid is sourced from PubChem (CID 177483228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).