N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide

C32H46Cl2N5O+ — CID 23758584

About N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide (PubChem CID 23758584) has the molecular formula C32H46Cl2N5O+ and a molecular weight of 587.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide
• PubChem CID: 23758584
• Molecular Formula: C32H46Cl2N5O+
• Molecular Weight: 587.66 g/mol
• Exact Mass: 586.31
• IUPAC Name: N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide
• SMILES: CCCCN(CCCC)c1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)cc1
• InChI: InChI=1S/C32H45Cl2N5O/c1-4-6-20-38(21-7-5-2)26-15-12-25(13-16-26)14-17-32-37(3)29-23-27(33)28(34)24-30(29)39(32)22-10-8-9-11-31(40)36-19-18-35/h12-17,23-24H,4-11,18-22,35H2,1-3H3/p+1
• InChIKey: VGBYMIDCLQDVON-UHFFFAOYSA-O
• XLogP: 6.98
• TPSA: 67.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide?

The IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide (CID 23758584) is N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide.

What is the SMILES notation for N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide?

The canonical SMILES for N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide is CCCCN(CCCC)c1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)cc1.

What is the InChIKey of N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide?

The InChIKey is VGBYMIDCLQDVON-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H45Cl2N5O/c1-4-6-20-38(21-7-5-2)26-15-12-25(13-16-26)14-17-32-37(3)29-23-27(33)28(34)24-30(29)39(32)22-10-8-9-11-31(40)36-19-18-35/h12-17,23-24H,4-11,18-22,35H2,1-3H3/p+1.

What are the key properties of N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide?

N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide has a molecular weight of 587.66 g/mol, XLogP of 6.98, 17 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-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide is sourced from PubChem (CID 23758584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).