trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium

C10H21N3+2 — CID 177433045

IUPACtrimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium
SMILESC[n+]1ccn(CCC[N+](C)(C)C)c1
InChIInChI=1S/C10H21N3/c1-11-7-8-12(10-11)6-5-9-13(2,3)4/h7-8,10H,5-6,9H2,1-4H3/q+2
InChIKeyBBXRKOLVMVBOFT-UHFFFAOYSA-N
MW183.30 g/mol
LogP0.41
Rot. Bonds4

About trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium

trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium (PubChem CID 177433045) has the molecular formula C10H21N3+2 and a molecular weight of 183.30 g/mol. Its IUPAC name is trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium
PubChem CID177433045
Molecular FormulaC10H21N3+2
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Nametrimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium
SMILESC[n+]1ccn(CCC[N+](C)(C)C)c1
InChIInChI=1S/C10H21N3/c1-11-7-8-12(10-11)6-5-9-13(2,3)4/h7-8,10H,5-6,9H2,1-4H3/q+2
InChIKeyBBXRKOLVMVBOFT-UHFFFAOYSA-N
XLogP0.41
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium 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 trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium?
The IUPAC name of trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium (CID 177433045) is trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium?
The canonical SMILES for trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium is C[n+]1ccn(CCC[N+](C)(C)C)c1.
What is the InChIKey of trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium?
The InChIKey is BBXRKOLVMVBOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-11-7-8-12(10-11)6-5-9-13(2,3)4/h7-8,10H,5-6,9H2,1-4H3/q+2.
What are the key properties of trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium?
trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium has a molecular weight of 183.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanium is sourced from PubChem (CID 177433045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).