1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine

C26H31N4+ — CID 11328003

IUPAC1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine
SMILESNc1n(CCCCCNCc2ccccc2)c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C26H30N4/c27-26-29(19-11-3-10-18-28-20-22-12-4-1-5-13-22)24-16-8-9-17-25(24)30(26)21-23-14-6-2-7-15-23/h1-2,4-9,12-17,27-28H,3,10-11,18-21H2/p+1
InChIKeyBCYMQGVDLSCJEZ-UHFFFAOYSA-O
MW399.56 g/mol
LogP4.52
Rot. Bonds10

About 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine

1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine (PubChem CID 11328003) has the molecular formula C26H31N4+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine.

Molecular Properties

Compound Name1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine
PubChem CID11328003
Molecular FormulaC26H31N4+
Molecular Weight399.56 g/mol
Exact Mass399.25
IUPAC Name1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine
SMILESNc1n(CCCCCNCc2ccccc2)c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C26H30N4/c27-26-29(19-11-3-10-18-28-20-22-12-4-1-5-13-22)24-16-8-9-17-25(24)30(26)21-23-14-6-2-7-15-23/h1-2,4-9,12-17,27-28H,3,10-11,18-21H2/p+1
InChIKeyBCYMQGVDLSCJEZ-UHFFFAOYSA-O
XLogP4.52
TPSA46.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.52
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-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride
CID 11477895
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-benzyl-4-(2-ethylbenzimidazol-1-yl)butan-1-amine
CID 134815891
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
N-benzyl-6-piperidin-1-ylhexan-1-amine
CID 54404338
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine?
The IUPAC name of 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine (CID 11328003) is 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine.
What is the SMILES notation for 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine?
The canonical SMILES for 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine is Nc1n(CCCCCNCc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine?
The InChIKey is BCYMQGVDLSCJEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N4/c27-26-29(19-11-3-10-18-28-20-22-12-4-1-5-13-22)24-16-8-9-17-25(24)30(26)21-23-14-6-2-7-15-23/h1-2,4-9,12-17,27-28H,3,10-11,18-21H2/p+1.
What are the key properties of 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine?
1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine has a molecular weight of 399.56 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine is sourced from PubChem (CID 11328003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).