2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium

C37H44ClN2+ — CID 72531113

About 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium

2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium (PubChem CID 72531113) has the molecular formula C37H44ClN2+ and a molecular weight of 552.23 g/mol. Its IUPAC name is 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium
• PubChem CID: 72531113
• Molecular Formula: C37H44ClN2+
• Molecular Weight: 552.23 g/mol
• Exact Mass: 551.32
• IUPAC Name: 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium
• SMILES: C=CCC1(C)C(=CC=CC2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)C)N(CCC)c2ccc(Cl)cc21
• InChI: InChI=1S/C37H44ClN2/c1-8-22-37(7)30-25-28(38)18-20-31(30)39(23-9-2)34(37)16-12-15-33-36(5,6)35-29-14-11-10-13-27(29)17-19-32(35)40(33)24-21-26(3)4/h8,10-20,25-26H,1,9,21-24H2,2-7H3/q+1
• InChIKey: ZDKLMRTYKCSDFB-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.23
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

The IUPAC name of 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium (CID 72531113) is 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium.

What is the SMILES notation for 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

The canonical SMILES for 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium is C=CCC1(C)C(=CC=CC2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)C)N(CCC)c2ccc(Cl)cc21.

What is the InChIKey of 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

The InChIKey is ZDKLMRTYKCSDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN2/c1-8-22-37(7)30-25-28(38)18-20-31(30)39(23-9-2)34(37)16-12-15-33-36(5,6)35-29-14-11-10-13-27(29)17-19-32(35)40(33)24-21-26(3)4/h8,10-20,25-26H,1,9,21-24H2,2-7H3/q+1.

What are the key properties of 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium has a molecular weight of 552.23 g/mol, XLogP of 10.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium is sourced from PubChem (CID 72531113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).