3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C12H25N2O2+ — CID 88608951

IUPAC3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCO
InChIInChI=1S/C12H24N2O2/c1-11(2)12(16)13-7-5-8-14(3,4)9-6-10-15/h15H,1,5-10H2,2-4H3/p+1
InChIKeyMKJVLALJBCVABA-UHFFFAOYSA-O
MW229.34 g/mol
LogP0.53
Rot. Bonds8

About 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 88608951) has the molecular formula C12H25N2O2+ and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID88608951
Molecular FormulaC12H25N2O2+
Molecular Weight229.34 g/mol
Exact Mass229.19
IUPAC Name3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCO
InChIInChI=1S/C12H24N2O2/c1-11(2)12(16)13-7-5-8-14(3,4)9-6-10-15/h15H,1,5-10H2,2-4H3/p+1
InChIKeyMKJVLALJBCVABA-UHFFFAOYSA-O
XLogP0.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 50.53
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-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)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

Related Compounds

N-(3-(Dimethylamino)propyl)methacrylamide
CID 78882
N,N,N-trimethyl-3-[(2-methylacryloyl)amino]propan-1-aminium
CID 106429
N-(3-Hydroxypropyl)-2-methylprop-2-enamide
CID 9793811
N,N'-(2-hydroxypropane-1,3-diyl)bis(2-methylprop-2-enamide)
CID 20205156
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
2-Propenamide, N-[3-(diethylamino)propyl]-2-methyl-
CID 11651323
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-(1,3-dihydroxypropyl) methacrylamide
CID 18783191
Ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 87126587
2-Hydroxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 172681
2-Hydroxy-N1,N1,N1,N3,N3-pentamethyl-N3-{3-[(2-methylacryloyl)amino]propyl}propane-1,3-bis(aminium) dichloride
CID 13177836
2-Hydroxy-N1,N1,N1,N3,N3-pentamethyl-N3-{3-[(2-methylacryloyl)amino]propyl}propane-1,3-bis(aminium)
CID 13177837

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 88608951) is 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)CCCO.
What is the InChIKey of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is MKJVLALJBCVABA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O2/c1-11(2)12(16)13-7-5-8-14(3,4)9-6-10-15/h15H,1,5-10H2,2-4H3/p+1.
What are the key properties of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 229.34 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 88608951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).