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

C30H33Cl2N4O2+ — CID 23758562

IUPACN-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
SMILESC[n+]1c(/C=C/c2ccc(Oc3ccccc3)cc2)n(CCCCCC(=O)NCCN)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C30H32Cl2N4O2/c1-35-27-20-25(31)26(32)21-28(27)36(19-7-3-6-10-29(37)34-18-17-33)30(35)16-13-22-11-14-24(15-12-22)38-23-8-4-2-5-9-23/h2,4-5,8-9,11-16,20-21H,3,6-7,10,17-19,33H2,1H3/p+1/b16-13+
InChIKeyOEPHBNYLFGDNRA-DTQAZKPQSA-O
MW552.53 g/mol
LogP6.37
Rot. Bonds12

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

N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (PubChem CID 23758562) has the molecular formula C30H33Cl2N4O2+ and a molecular weight of 552.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
PubChem CID23758562
Molecular FormulaC30H33Cl2N4O2+
Molecular Weight552.53 g/mol
Exact Mass551.20
IUPAC NameN-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
SMILESC[n+]1c(/C=C/c2ccc(Oc3ccccc3)cc2)n(CCCCCC(=O)NCCN)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C30H32Cl2N4O2/c1-35-27-20-25(31)26(32)21-28(27)36(19-7-3-6-10-29(37)34-18-17-33)30(35)16-13-22-11-14-24(15-12-22)38-23-8-4-2-5-9-23/h2,4-5,8-9,11-16,20-21H,3,6-7,10,17-19,33H2,1H3/p+1/b16-13+
InChIKeyOEPHBNYLFGDNRA-DTQAZKPQSA-O
XLogP6.37
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-6-[5,6-dichloro-2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]hexanamide
CID 23758584
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
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-anilino-3,3-dimethyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]indol-1-ium-1-yl]hexanamide
CID 23787717
7-amino-N-[(4-phenoxyphenyl)methyl]heptanamide;hydrochloride
CID 119725132
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
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)-4-(4-formylphenoxy)butanamide
CID 39163097
N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide
CID 23758656
2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride
CID 86633577
3-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]propanamide
CID 115153007

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (CID 23758562) is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)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-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is C[n+]1c(/C=C/c2ccc(Oc3ccccc3)cc2)n(CCCCCC(=O)NCCN)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The InChIKey is OEPHBNYLFGDNRA-DTQAZKPQSA-O. The full InChI is InChI=1S/C30H32Cl2N4O2/c1-35-27-20-25(31)26(32)21-28(27)36(19-7-3-6-10-29(37)34-18-17-33)30(35)16-13-22-11-14-24(15-12-22)38-23-8-4-2-5-9-23/h2,4-5,8-9,11-16,20-21H,3,6-7,10,17-19,33H2,1H3/p+1/b16-13+.
What are the key properties of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide has a molecular weight of 552.53 g/mol, XLogP of 6.37, 12 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-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is sourced from PubChem (CID 23758562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).