2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride

C25H52ClNO2 — CID 139770185

IUPAC2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride
SMILESC=C(C)COC(CCCCCCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-]
InChIInChI=1S/C25H51NO2.ClH/c1-22(2)16-14-12-10-8-6-7-9-11-13-15-17-25(28-21-23(3)4)18-19-26-20-24(5)27;/h22,24-27H,3,6-21H2,1-2,4-5H3;1H
InChIKeySYLONFPWYXZEHR-UHFFFAOYSA-N
MW434.15 g/mol
LogP2.62
Rot. Bonds21

About 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride

2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride (PubChem CID 139770185) has the molecular formula C25H52ClNO2 and a molecular weight of 434.15 g/mol. Its IUPAC name is 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride
PubChem CID139770185
Molecular FormulaC25H52ClNO2
Molecular Weight434.15 g/mol
Exact Mass433.37
IUPAC Name2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride
SMILESC=C(C)COC(CCCCCCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-]
InChIInChI=1S/C25H51NO2.ClH/c1-22(2)16-14-12-10-8-6-7-9-11-13-15-17-25(28-21-23(3)4)18-19-26-20-24(5)27;/h22,24-27H,3,6-21H2,1-2,4-5H3;1H
InChIKeySYLONFPWYXZEHR-UHFFFAOYSA-N
XLogP2.62
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.15
LogP ≤ 52.62
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'}

Analyze 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride 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

2-Hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride
CID 87630822
(2-Hydroxy-18-methylnonadecyl)-(3-prop-2-enoxypropyl)azanium acetate
CID 88264092
(2-Hydroxy-18-methylnonadecyl)-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 88422631
2-Hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride
CID 139770187
1-[(18-Methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride
CID 173123753
Acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 173295975
3-[(2-Hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride
CID 173342781
1-[(18-Methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol
CID 87630823
18-Methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 88264093
3-[(2-Hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate
CID 88422632
1-Cyclopentyl-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 103158401
1-[[16-Methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
CID 139770186

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride?
The IUPAC name of 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride (CID 139770185) is 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride.
What is the SMILES notation for 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride?
The canonical SMILES for 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride is C=C(C)COC(CCCCCCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-].
What is the InChIKey of 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride?
The InChIKey is SYLONFPWYXZEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2.ClH/c1-22(2)16-14-12-10-8-6-7-9-11-13-15-17-25(28-21-23(3)4)18-19-26-20-24(5)27;/h22,24-27H,3,6-21H2,1-2,4-5H3;1H.
What are the key properties of 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride?
2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride has a molecular weight of 434.15 g/mol, XLogP of 2.62, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride is sourced from PubChem (CID 139770185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).