5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium

C37H34Cl4N3+ — CID 59705962

About 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium

5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium (PubChem CID 59705962) has the molecular formula C37H34Cl4N3+ and a molecular weight of 662.51 g/mol. Its IUPAC name is 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium.

Molecular Properties

• Compound Name: 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
• PubChem CID: 59705962
• Molecular Formula: C37H34Cl4N3+
• Molecular Weight: 662.51 g/mol
• Exact Mass: 660.15
• IUPAC Name: 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
• SMILES: CN1C(=CC=Cc2n(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3[n+]2Cc2ccc(CCl)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H34Cl4N3/c1-37(2)29-7-4-5-8-32(29)42(3)35(37)9-6-10-36-43(23-27-15-11-25(21-38)12-16-27)33-19-30(40)31(41)20-34(33)44(36)24-28-17-13-26(22-39)14-18-28/h4-20H,21-24H2,1-3H3/q+1
• InChIKey: PSIYCCHZENVLNY-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 12.05 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.51
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

The IUPAC name of 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium (CID 59705962) is 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium.

What is the SMILES notation for 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

The canonical SMILES for 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium is CN1C(=CC=Cc2n(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3[n+]2Cc2ccc(CCl)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

The InChIKey is PSIYCCHZENVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34Cl4N3/c1-37(2)29-7-4-5-8-32(29)42(3)35(37)9-6-10-36-43(23-27-15-11-25(21-38)12-16-27)33-19-30(40)31(41)20-34(33)44(36)24-28-17-13-26(22-39)14-18-28/h4-20H,21-24H2,1-3H3/q+1.

What are the key properties of 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium has a molecular weight of 662.51 g/mol, XLogP of 10.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium is sourced from PubChem (CID 59705962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).