N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine

C16H26N3+ — CID 15333592

IUPACN,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
SMILESCCN(CC)c1ccc2c(c1)n(CC)c(C)[n+]2CC
InChIInChI=1S/C16H26N3/c1-6-17(7-2)14-10-11-15-16(12-14)19(9-4)13(5)18(15)8-3/h10-12H,6-9H2,1-5H3/q+1
InChIKeyWBQZUFMKCZSLER-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.12
Rot. Bonds5

About N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine

N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine (PubChem CID 15333592) has the molecular formula C16H26N3+ and a molecular weight of 260.40 g/mol. Its IUPAC name is N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine.

Molecular Properties

Compound NameN,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
PubChem CID15333592
Molecular FormulaC16H26N3+
Molecular Weight260.40 g/mol
Exact Mass260.21
IUPAC NameN,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
SMILESCCN(CC)c1ccc2c(c1)n(CC)c(C)[n+]2CC
InChIInChI=1S/C16H26N3/c1-6-17(7-2)14-10-11-15-16(12-14)19(9-4)13(5)18(15)8-3/h10-12H,6-9H2,1-5H3/q+1
InChIKeyWBQZUFMKCZSLER-UHFFFAOYSA-N
XLogP3.12
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
CID 158240162
1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
CID 148796992
N,N,7,9-tetraethylcarbazol-3-amine
CID 158762574
N,N-diethyl-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]aniline
CID 58659779
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 3553469
N,N-diethyl-4-fluoroaniline
CID 592416
3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
CID 2783664
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium
CID 21206570
N,N-diethyl-4-methyl-1,2-dihydroquinolin-7-amine
CID 152646818

Frequently Asked Questions

What is the IUPAC name of N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine?
The IUPAC name of N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine (CID 15333592) is N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine.
What is the SMILES notation for N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine?
The canonical SMILES for N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine is CCN(CC)c1ccc2c(c1)n(CC)c(C)[n+]2CC.
What is the InChIKey of N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine?
The InChIKey is WBQZUFMKCZSLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N3/c1-6-17(7-2)14-10-11-15-16(12-14)19(9-4)13(5)18(15)8-3/h10-12H,6-9H2,1-5H3/q+1.
What are the key properties of N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine?
N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine has a molecular weight of 260.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine is sourced from PubChem (CID 15333592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).