(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid

C40H49N2O4+ — CID 23639261

About (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid

(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid (PubChem CID 23639261) has the molecular formula C40H49N2O4+ and a molecular weight of 621.84 g/mol. Its IUPAC name is (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
• PubChem CID: 23639261
• Molecular Formula: C40H49N2O4+
• Molecular Weight: 621.84 g/mol
• Exact Mass: 621.37
• IUPAC Name: (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
• SMILES: CCCCN1/C(=C\C=C2\CCC(/C=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)=C2C)C(C)(C)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C40H48N2O4/c1-8-10-22-41-33-18-14-29(37(43)44)24-31(33)39(4,5)35(41)20-16-27-12-13-28(26(27)3)17-21-36-40(6,7)32-25-30(38(45)46)15-19-34(32)42(36)23-11-9-2/h14-21,24-25H,8-13,22-23H2,1-7H3,(H-,43,44,45,46)/p+1
• InChIKey: IWRVSZWWFNOEGF-UHFFFAOYSA-O
• XLogP: 9.33
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.84
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

The IUPAC name of (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid (CID 23639261) is (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid.

What is the SMILES notation for (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

The canonical SMILES for (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid is CCCCN1/C(=C\C=C2\CCC(/C=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)=C2C)C(C)(C)c2cc(C(=O)O)ccc21.

What is the InChIKey of (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

The InChIKey is IWRVSZWWFNOEGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48N2O4/c1-8-10-22-41-33-18-14-29(37(43)44)24-31(33)39(4,5)35(41)20-16-27-12-13-28(26(27)3)17-21-36-40(6,7)32-25-30(38(45)46)15-19-34(32)42(36)23-11-9-2/h14-21,24-25H,8-13,22-23H2,1-7H3,(H-,43,44,45,46)/p+1.

What are the key properties of (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid?

(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 621.84 g/mol, XLogP of 9.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 23639261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).