N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine

C14H22N3+ — CID 4579331

IUPACN,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine
SMILESCCN(CC)CC[n+]1c(C)[nH]c2ccccc21
InChIInChI=1S/C14H21N3/c1-4-16(5-2)10-11-17-12(3)15-13-8-6-7-9-14(13)17/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKeyUKQQSEKHHQHVQH-UHFFFAOYSA-O
MW232.35 g/mol
LogP2.11
Rot. Bonds5

About N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine

N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine (PubChem CID 4579331) has the molecular formula C14H22N3+ and a molecular weight of 232.35 g/mol. Its IUPAC name is N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine
PubChem CID4579331
Molecular FormulaC14H22N3+
Molecular Weight232.35 g/mol
Exact Mass232.18
IUPAC NameN,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine
SMILESCCN(CC)CC[n+]1c(C)[nH]c2ccccc21
InChIInChI=1S/C14H21N3/c1-4-16(5-2)10-11-17-12(3)15-13-8-6-7-9-14(13)17/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKeyUKQQSEKHHQHVQH-UHFFFAOYSA-O
XLogP2.11
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine (CID 4579331) is N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine is CCN(CC)CC[n+]1c(C)[nH]c2ccccc21.
What is the InChIKey of N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine?
The InChIKey is UKQQSEKHHQHVQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3/c1-4-16(5-2)10-11-17-12(3)15-13-8-6-7-9-14(13)17/h6-9H,4-5,10-11H2,1-3H3/p+1.
What are the key properties of N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine?
N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine has a molecular weight of 232.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine is sourced from PubChem (CID 4579331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).