3-(1-methylimidazol-1-ium-1-yl)propan-1-amine

C7H14N3+ — CID 67940239

IUPAC3-(1-methylimidazol-1-ium-1-yl)propan-1-amine
SMILESC[N+]1(CCCN)C=CN=C1
InChIInChI=1S/C7H14N3/c1-10(5-2-3-8)6-4-9-7-10/h4,6-7H,2-3,5,8H2,1H3/q+1
InChIKeyQIHBFTNHQYUHHD-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.29
Rot. Bonds3

About 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine

3-(1-methylimidazol-1-ium-1-yl)propan-1-amine (PubChem CID 67940239) has the molecular formula C7H14N3+ and a molecular weight of 140.21 g/mol. Its IUPAC name is 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1-methylimidazol-1-ium-1-yl)propan-1-amine
PubChem CID67940239
Molecular FormulaC7H14N3+
Molecular Weight140.21 g/mol
Exact Mass140.12
IUPAC Name3-(1-methylimidazol-1-ium-1-yl)propan-1-amine
SMILESC[N+]1(CCCN)C=CN=C1
InChIInChI=1S/C7H14N3/c1-10(5-2-3-8)6-4-9-7-10/h4,6-7H,2-3,5,8H2,1H3/q+1
InChIKeyQIHBFTNHQYUHHD-UHFFFAOYSA-N
XLogP0.29
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine?
The IUPAC name of 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine (CID 67940239) is 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine.
What is the SMILES notation for 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine?
The canonical SMILES for 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine is C[N+]1(CCCN)C=CN=C1.
What is the InChIKey of 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine?
The InChIKey is QIHBFTNHQYUHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3/c1-10(5-2-3-8)6-4-9-7-10/h4,6-7H,2-3,5,8H2,1H3/q+1.
What are the key properties of 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine?
3-(1-methylimidazol-1-ium-1-yl)propan-1-amine has a molecular weight of 140.21 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-1-ium-1-yl)propan-1-amine is sourced from PubChem (CID 67940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).