N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide

C29H33Cl2N4O+ — CID 23816576

IUPACN-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
SMILESCc1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc12
InChIInChI=1S/C29H32Cl2N4O/c1-20-11-12-21(23-9-6-5-8-22(20)23)13-14-29-34(2)26-18-24(30)25(31)19-27(26)35(29)17-7-3-4-10-28(36)33-16-15-32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17,32H2,1-2H3/p+1/b14-13+
InChIKeyCAWRLWQKDCOOPT-BUHFOSPRSA-O
MW524.52 g/mol
LogP6.04
Rot. Bonds10

About N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (PubChem CID 23816576) has the molecular formula C29H33Cl2N4O+ and a molecular weight of 524.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
PubChem CID23816576
Molecular FormulaC29H33Cl2N4O+
Molecular Weight524.52 g/mol
Exact Mass523.20
IUPAC NameN-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
SMILESCc1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc12
InChIInChI=1S/C29H32Cl2N4O/c1-20-11-12-21(23-9-6-5-8-22(20)23)13-14-29-34(2)26-18-24(30)25(31)19-27(26)35(29)17-7-3-4-10-28(36)33-16-15-32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17,32H2,1-2H3/p+1/b14-13+
InChIKeyCAWRLWQKDCOOPT-BUHFOSPRSA-O
XLogP6.04
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
CID 23758562
N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide
CID 23758584
3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 20748250
N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide
CID 23816615
6-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]hexanamide
CID 61275163
2-[6-(9-oxoacridin-10-yl)hexanoylamino]ethylcarbamic acid
CID 66853989
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392
6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide
CID 11081737
N-(2-aminoethyl)-6-(4-oxo-1-pyridinyl)hexanamide
CID 82030542
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
N-(2-aminoethyl)nonanamide
CID 13028008

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (CID 23816576) is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-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-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is Cc1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc12.
What is the InChIKey of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The InChIKey is CAWRLWQKDCOOPT-BUHFOSPRSA-O. The full InChI is InChI=1S/C29H32Cl2N4O/c1-20-11-12-21(23-9-6-5-8-22(20)23)13-14-29-34(2)26-18-24(30)25(31)19-27(26)35(29)17-7-3-4-10-28(36)33-16-15-32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17,32H2,1-2H3/p+1/b14-13+.
What are the key properties of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide has a molecular weight of 524.52 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is sourced from PubChem (CID 23816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).