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

C12H25ClN2O2 — CID 88608950

IUPAC3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCO.[Cl-]
InChIInChI=1S/C12H24N2O2.ClH/c1-11(2)12(16)13-7-5-8-14(3,4)9-6-10-15;/h15H,1,5-10H2,2-4H3;1H
InChIKeyCGDUITUCYIUXCV-UHFFFAOYSA-N
MW264.80 g/mol
LogP-2.47
Rot. Bonds8

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

3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (PubChem CID 88608950) has the molecular formula C12H25ClN2O2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Name3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
PubChem CID88608950
Molecular FormulaC12H25ClN2O2
Molecular Weight264.80 g/mol
Exact Mass264.16
IUPAC Name3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCO.[Cl-]
InChIInChI=1S/C12H24N2O2.ClH/c1-11(2)12(16)13-7-5-8-14(3,4)9-6-10-15;/h15H,1,5-10H2,2-4H3;1H
InChIKeyCGDUITUCYIUXCV-UHFFFAOYSA-N
XLogP-2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 5-2.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (CID 88608950) is 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is C=C(C)C(=O)NCCC[N+](C)(C)CCCO.[Cl-].
What is the InChIKey of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The InChIKey is CGDUITUCYIUXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.ClH/c1-11(2)12(16)13-7-5-8-14(3,4)9-6-10-15;/h15H,1,5-10H2,2-4H3;1H.
What are the key properties of 3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
3-hydroxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride has a molecular weight of 264.80 g/mol, XLogP of -2.47, 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 chloride is sourced from PubChem (CID 88608950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).