2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride

C20H42ClNO2 — CID 139770187

IUPAC2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride
SMILESC=CCOC(CCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-]
InChIInChI=1S/C20H41NO2.ClH/c1-5-16-23-20(14-15-21-17-19(4)22)13-11-9-7-6-8-10-12-18(2)3;/h5,18-22H,1,6-17H2,2-4H3;1H
InChIKeyLNONNVIEKZFNBO-UHFFFAOYSA-N
MW364.01 g/mol
LogP0.67
Rot. Bonds17

About 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride

2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride (PubChem CID 139770187) has the molecular formula C20H42ClNO2 and a molecular weight of 364.01 g/mol. Its IUPAC name is 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride.

Molecular Properties

Compound Name2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride
PubChem CID139770187
Molecular FormulaC20H42ClNO2
Molecular Weight364.01 g/mol
Exact Mass363.29
IUPAC Name2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride
SMILESC=CCOC(CCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-]
InChIInChI=1S/C20H41NO2.ClH/c1-5-16-23-20(14-15-21-17-19(4)22)13-11-9-7-6-8-10-12-18(2)3;/h5,18-22H,1,6-17H2,2-4H3;1H
InChIKeyLNONNVIEKZFNBO-UHFFFAOYSA-N
XLogP0.67
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.01
LogP ≤ 50.67
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'}

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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-Hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride
CID 139770185
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
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
1-[[16-Methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
CID 139770186
1-[(12-Methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol
CID 139770188

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride?
The IUPAC name of 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride (CID 139770187) is 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride.
What is the SMILES notation for 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride?
The canonical SMILES for 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride is C=CCOC(CCCCCCCCC(C)C)CC[NH2+]CC(C)O.[Cl-].
What is the InChIKey of 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride?
The InChIKey is LNONNVIEKZFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2.ClH/c1-5-16-23-20(14-15-21-17-19(4)22)13-11-9-7-6-8-10-12-18(2)3;/h5,18-22H,1,6-17H2,2-4H3;1H.
What are the key properties of 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride?
2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride has a molecular weight of 364.01 g/mol, XLogP of 0.67, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride is sourced from PubChem (CID 139770187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).