1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid

C53H61N2O7S4+ — CID 163830769

About 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid

1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid (PubChem CID 163830769) has the molecular formula C53H61N2O7S4+ and a molecular weight of 966.35 g/mol. Its IUPAC name is 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid
• PubChem CID: 163830769
• Molecular Formula: C53H61N2O7S4+
• Molecular Weight: 966.35 g/mol
• Exact Mass: 965.34
• IUPAC Name: 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](Cc4ccc(CC5CSCS5)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C53H60N2O7S4/c1-7-8-9-29-54-47-25-13-36(2)30-45(47)52(3,4)49(54)27-18-39-11-10-12-40(51(39)62-41-20-22-43(23-21-41)65(56,57)58)19-28-50-53(5,6)46-32-44(66(59,60)61)24-26-48(46)55(50)33-38-16-14-37(15-17-38)31-42-34-63-35-64-42/h13-28,30,32,42H,7-12,29,31,33-35H2,1-6H3,(H-,56,57,58,59,60,61)/p+1
• InChIKey: VKGNPXRNMIJSJJ-UHFFFAOYSA-O
• XLogP: 12.28
• TPSA: 124.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.35
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid (CID 163830769) is 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](Cc4ccc(CC5CSCS5)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid?

The InChIKey is VKGNPXRNMIJSJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H60N2O7S4/c1-7-8-9-29-54-47-25-13-36(2)30-45(47)52(3,4)49(54)27-18-39-11-10-12-40(51(39)62-41-20-22-43(23-21-41)65(56,57)58)19-28-50-53(5,6)46-32-44(66(59,60)61)24-26-48(46)55(50)33-38-16-14-37(15-17-38)31-42-34-63-35-64-42/h13-28,30,32,42H,7-12,29,31,33-35H2,1-6H3,(H-,56,57,58,59,60,61)/p+1.

What are the key properties of 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid?

1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid has a molecular weight of 966.35 g/mol, XLogP of 12.28, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1,3-dithiolan-4-ylmethyl)phenyl]methyl]-3,3-dimethyl-2-[(E)-2-[(3E)-2-(4-sulfophenoxy)-3-[(2E)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 163830769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).