[3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium

C14H31N3O2+2 — CID 18914827

IUPAC[3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C14H30N3O2/c1-7-14(19)15-9-8-10-17(5,6)12-13(18)11-16(2,3)4/h7,13,18H,1,8-12H2,2-6H3/q+1/p+1
InChIKeyKWWRXEHPSZGXRP-UHFFFAOYSA-O
MW273.42 g/mol
LogP-0.18
Rot. Bonds9

About [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium

[3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium (PubChem CID 18914827) has the molecular formula C14H31N3O2+2 and a molecular weight of 273.42 g/mol. Its IUPAC name is [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
PubChem CID18914827
Molecular FormulaC14H31N3O2+2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Name[3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C14H30N3O2/c1-7-14(19)15-9-8-10-17(5,6)12-13(18)11-16(2,3)4/h7,13,18H,1,8-12H2,2-6H3/q+1/p+1
InChIKeyKWWRXEHPSZGXRP-UHFFFAOYSA-O
XLogP-0.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium 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-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium (CID 18914827) is [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium is C=CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.
What is the InChIKey of [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is KWWRXEHPSZGXRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H30N3O2/c1-7-14(19)15-9-8-10-17(5,6)12-13(18)11-16(2,3)4/h7,13,18H,1,8-12H2,2-6H3/q+1/p+1.
What are the key properties of [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
[3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 273.42 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 18914827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).