N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide

C27H32Cl2N5O+ — CID 135549300

About N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (PubChem CID 135549300) has the molecular formula C27H32Cl2N5O+ and a molecular weight of 513.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
• PubChem CID: 135549300
• Molecular Formula: C27H32Cl2N5O+
• Molecular Weight: 513.49 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
• SMILES: Cn1cc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc21
• InChI: InChI=1S/C27H31Cl2N5O/c1-32-18-19(20-8-5-6-9-23(20)32)11-12-27-33(2)24-16-21(28)22(29)17-25(24)34(27)15-7-3-4-10-26(35)31-14-13-30/h5-6,8-9,11-12,16-18H,3-4,7,10,13-15,30H2,1-2H3/p+1
• InChIKey: LGZLAFVJVPEBKR-UHFFFAOYSA-O
• XLogP: 5.07
• TPSA: 68.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?

The IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (CID 135549300) is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.

What is the SMILES notation for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?

The canonical SMILES for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is Cn1cc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc21.

What is the InChIKey of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?

The InChIKey is LGZLAFVJVPEBKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31Cl2N5O/c1-32-18-19(20-8-5-6-9-23(20)32)11-12-27-33(2)24-16-21(28)22(29)17-25(24)34(27)15-7-3-4-10-26(35)31-14-13-30/h5-6,8-9,11-12,16-18H,3-4,7,10,13-15,30H2,1-2H3/p+1.

What are the key properties of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?

N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide has a molecular weight of 513.49 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(1-methylindol-3-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is sourced from PubChem (CID 135549300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).