4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C35H45N2O7S2+ — CID 59100390

About 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 59100390) has the molecular formula C35H45N2O7S2+ and a molecular weight of 669.89 g/mol. Its IUPAC name is 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 59100390
• Molecular Formula: C35H45N2O7S2+
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.27
• IUPAC Name: 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C(=O)C4CC4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C35H44N2O7S2/c1-34(2)27-12-5-6-13-29(27)36(20-7-9-22-45(39,40)41)31(34)14-11-15-32-35(3,4)28-24-26(33(38)25-16-17-25)18-19-30(28)37(32)21-8-10-23-46(42,43)44/h5-6,11-15,18-19,24-25H,7-10,16-17,20-23H2,1-4H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: WVBSCWCGSNGSEG-UHFFFAOYSA-O
• XLogP: 6.23
• TPSA: 132.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 59100390) is 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C(=O)C4CC4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is WVBSCWCGSNGSEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N2O7S2/c1-34(2)27-12-5-6-13-29(27)36(20-7-9-22-45(39,40)41)31(34)14-11-15-32-35(3,4)28-24-26(33(38)25-16-17-25)18-19-30(28)37(32)21-8-10-23-46(42,43)44/h5-6,11-15,18-19,24-25H,7-10,16-17,20-23H2,1-4H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 669.89 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59100390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).