3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid

C37H37N2O2+ — CID 72526399

About 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid

3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid (PubChem CID 72526399) has the molecular formula C37H37N2O2+ and a molecular weight of 541.72 g/mol. Its IUPAC name is 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid
• PubChem CID: 72526399
• Molecular Formula: C37H37N2O2+
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.28
• IUPAC Name: 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid
• SMILES: CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCC3)C(C)(CCC(=O)O)c2c1ccc1ccccc21
• InChI: InChI=1S/C37H36N2O2/c1-36(24-21-33(40)41)31(38(2)29-19-17-25-11-4-6-13-27(25)34(29)36)15-10-16-32-37(22-8-9-23-37)35-28-14-7-5-12-26(28)18-20-30(35)39(32)3/h4-7,10-20H,8-9,21-24H2,1-3H3/p+1
• InChIKey: YJPVJUBBNFUJAO-UHFFFAOYSA-O
• XLogP: 8.25
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid?

The IUPAC name of 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid (CID 72526399) is 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid?

The canonical SMILES for 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid is CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCC3)C(C)(CCC(=O)O)c2c1ccc1ccccc21.

What is the InChIKey of 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid?

The InChIKey is YJPVJUBBNFUJAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36N2O2/c1-36(24-21-33(40)41)31(38(2)29-19-17-25-11-4-6-13-27(25)34(29)36)15-10-16-32-37(22-8-9-23-37)35-28-14-7-5-12-26(28)18-20-30(35)39(32)3/h4-7,10-20H,8-9,21-24H2,1-3H3/p+1.

What are the key properties of 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid?

3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid has a molecular weight of 541.72 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid is sourced from PubChem (CID 72526399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).