2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium

C11H25N2O+ — CID 87750309

IUPAC2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium
SMILESC=CCNCCC[N+](C)(C)CC(C)O
InChIInChI=1S/C11H25N2O/c1-5-7-12-8-6-9-13(3,4)10-11(2)14/h5,11-12,14H,1,6-10H2,2-4H3/q+1
InChIKeyNYPHMKFCLAOZCA-UHFFFAOYSA-N
MW201.33 g/mol
LogP0.61
Rot. Bonds8

About 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium

2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium (PubChem CID 87750309) has the molecular formula C11H25N2O+ and a molecular weight of 201.33 g/mol. Its IUPAC name is 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium.

Molecular Properties

Compound Name2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium
PubChem CID87750309
Molecular FormulaC11H25N2O+
Molecular Weight201.33 g/mol
Exact Mass201.20
IUPAC Name2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium
SMILESC=CCNCCC[N+](C)(C)CC(C)O
InChIInChI=1S/C11H25N2O/c1-5-7-12-8-6-9-13(3,4)10-11(2)14/h5,11-12,14H,1,6-10H2,2-4H3/q+1
InChIKeyNYPHMKFCLAOZCA-UHFFFAOYSA-N
XLogP0.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)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 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium?
The IUPAC name of 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium (CID 87750309) is 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium.
What is the SMILES notation for 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium?
The canonical SMILES for 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium is C=CCNCCC[N+](C)(C)CC(C)O.
What is the InChIKey of 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium?
The InChIKey is NYPHMKFCLAOZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2O/c1-5-7-12-8-6-9-13(3,4)10-11(2)14/h5,11-12,14H,1,6-10H2,2-4H3/q+1.
What are the key properties of 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium?
2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium has a molecular weight of 201.33 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-dimethyl-[3-(prop-2-enylamino)propyl]azanium is sourced from PubChem (CID 87750309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).