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

C7H14N4O3 — CID 166593540

IUPAC3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate
SMILESC[n+]1ccn(CCCN)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H14N3.NO3/c1-9-5-6-10(7-9)4-2-3-8;2-1(3)4/h5-7H,2-4,8H2,1H3;/q+1;-1
InChIKeyFIGHOONNTCCPTR-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.58
Rot. Bonds3

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

3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate (PubChem CID 166593540) has the molecular formula C7H14N4O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate
PubChem CID166593540
Molecular FormulaC7H14N4O3
Molecular Weight202.21 g/mol
Exact Mass202.11
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate
SMILESC[n+]1ccn(CCCN)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H14N3.NO3/c1-9-5-6-10(7-9)4-2-3-8;2-1(3)4/h5-7H,2-4,8H2,1H3;/q+1;-1
InChIKeyFIGHOONNTCCPTR-UHFFFAOYSA-N
XLogP-0.58
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate (CID 166593540) is 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate is C[n+]1ccn(CCCN)c1.O=[N+]([O-])[O-].
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate?
The InChIKey is FIGHOONNTCCPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3.NO3/c1-9-5-6-10(7-9)4-2-3-8;2-1(3)4/h5-7H,2-4,8H2,1H3;/q+1;-1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate?
3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate has a molecular weight of 202.21 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate is sourced from PubChem (CID 166593540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).