4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C43H60N3O5S2+ — CID 146262360

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 146262360) has the molecular formula C43H60N3O5S2+ and a molecular weight of 763.10 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 146262360
• Molecular Formula: C43H60N3O5S2+
• Molecular Weight: 763.10 g/mol
• Exact Mass: 762.40
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC(C)CCCNC1=C(/C=C/C2=[N+](CCCCS(=O)O)c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C
• InChI: InChI=1S/C43H59N3O5S2/c1-32(2)16-15-27-44-41-33(23-25-39-42(3,4)35-17-7-9-19-37(35)45(39)28-11-13-30-52(47)48)21-22-34(41)24-26-40-43(5,6)36-18-8-10-20-38(36)46(40)29-12-14-31-53(49,50)51/h7-10,17-20,23-26,32H,11-16,21-22,27-31H2,1-6H3,(H2,47,48,49,50,51)/p+1/b34-24+,40-26+
• InChIKey: VSBGGTVPIMOPKF-PMTVOCNPSA-O
• XLogP: 8.97
• TPSA: 109.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.10
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 146262360) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC(C)CCCNC1=C(/C=C/C2=[N+](CCCCS(=O)O)c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is VSBGGTVPIMOPKF-PMTVOCNPSA-O. The full InChI is InChI=1S/C43H59N3O5S2/c1-32(2)16-15-27-44-41-33(23-25-39-42(3,4)35-17-7-9-19-37(35)45(39)28-11-13-30-52(47)48)21-22-34(41)24-26-40-43(5,6)36-18-8-10-20-38(36)46(40)29-12-14-31-53(49,50)51/h7-10,17-20,23-26,32H,11-16,21-22,27-31H2,1-6H3,(H2,47,48,49,50,51)/p+1/b34-24+,40-26+.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 763.10 g/mol, XLogP of 8.97, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylpentylamino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 146262360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).