1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride

C32H43ClN4 — CID 11477895

IUPAC1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride
SMILESNc1n(CCCCCCCCCCCCNc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C32H42N4.ClH/c33-32-35(30-23-15-16-24-31(30)36(32)27-28-19-11-9-12-20-28)26-18-8-6-4-2-1-3-5-7-17-25-34-29-21-13-10-14-22-29;/h9-16,19-24,33-34H,1-8,17-18,25-27H2;1H
InChIKeyYDHRCVIFIGIPEB-UHFFFAOYSA-N
MW519.18 g/mol
LogP4.58
Rot. Bonds16

About 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride

1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride (PubChem CID 11477895) has the molecular formula C32H43ClN4 and a molecular weight of 519.18 g/mol. Its IUPAC name is 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride
PubChem CID11477895
Molecular FormulaC32H43ClN4
Molecular Weight519.18 g/mol
Exact Mass518.32
IUPAC Name1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride
SMILESNc1n(CCCCCCCCCCCCNc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C32H42N4.ClH/c33-32-35(30-23-15-16-24-31(30)36(32)27-28-19-11-9-12-20-28)26-18-8-6-4-2-1-3-5-7-17-25-34-29-21-13-10-14-22-29;/h9-16,19-24,33-34H,1-8,17-18,25-27H2;1H
InChIKeyYDHRCVIFIGIPEB-UHFFFAOYSA-N
XLogP4.58
TPSA46.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.18
LogP ≤ 54.58
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'}

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Related Compounds

1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine
CID 11328003
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
CID 118753780
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
N'-phenylheptane-1,7-diamine
CID 61149618
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263

Frequently Asked Questions

What is the IUPAC name of 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride?
The IUPAC name of 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride (CID 11477895) is 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride.
What is the SMILES notation for 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride?
The canonical SMILES for 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride is Nc1n(CCCCCCCCCCCCNc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride?
The InChIKey is YDHRCVIFIGIPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4.ClH/c33-32-35(30-23-15-16-24-31(30)36(32)27-28-19-11-9-12-20-28)26-18-8-6-4-2-1-3-5-7-17-25-34-29-21-13-10-14-22-29;/h9-16,19-24,33-34H,1-8,17-18,25-27H2;1H.
What are the key properties of 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride?
1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride has a molecular weight of 519.18 g/mol, XLogP of 4.58, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride is sourced from PubChem (CID 11477895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).