4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid

C38H44ClN2O4+ — CID 58527229

About 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid

4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid (PubChem CID 58527229) has the molecular formula C38H44ClN2O4+ and a molecular weight of 628.23 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
• PubChem CID: 58527229
• Molecular Formula: C38H44ClN2O4+
• Molecular Weight: 628.23 g/mol
• Exact Mass: 627.30
• IUPAC Name: 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
• SMILES: CC1(C)C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCOC=O)c4ccccc4C3(C)C)=C2Cl)N(CCCC(=O)O)c2ccccc21
• InChI: InChI=1S/C38H43ClN2O4/c1-37(2)29-14-5-7-16-31(29)40(23-10-18-35(43)44)33(37)21-19-27-12-9-13-28(36(27)39)20-22-34-38(3,4)30-15-6-8-17-32(30)41(34)24-11-25-45-26-42/h5-8,14-17,19-22,26H,9-13,18,23-25H2,1-4H3/p+1
• InChIKey: VPFLEIDRCJUJLG-UHFFFAOYSA-O
• XLogP: 8.33
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.23
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid?

The IUPAC name of 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid (CID 58527229) is 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid.

What is the SMILES notation for 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid?

The canonical SMILES for 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid is CC1(C)C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCOC=O)c4ccccc4C3(C)C)=C2Cl)N(CCCC(=O)O)c2ccccc21.

What is the InChIKey of 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid?

The InChIKey is VPFLEIDRCJUJLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H43ClN2O4/c1-37(2)29-14-5-7-16-31(29)40(23-10-18-35(43)44)33(37)21-19-27-12-9-13-28(36(27)39)20-22-34-38(3,4)30-15-6-8-17-32(30)41(34)24-11-25-45-26-42/h5-8,14-17,19-22,26H,9-13,18,23-25H2,1-4H3/p+1.

What are the key properties of 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid?

4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid has a molecular weight of 628.23 g/mol, XLogP of 8.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid is sourced from PubChem (CID 58527229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).