[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride

C26H51Cl2NO2 — CID 174581098

IUPAC[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)C(CC(C)O)C(Cl)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H51ClNO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)24(22-23(3)29)26(30)28(4,5)21-7-2;/h7,23-25,29H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeySBAGIQFZASVILG-UHFFFAOYSA-M
MW480.61 g/mol
LogP4.26
Rot. Bonds20

About [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride

[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride (PubChem CID 174581098) has the molecular formula C26H51Cl2NO2 and a molecular weight of 480.61 g/mol. Its IUPAC name is [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride
PubChem CID174581098
Molecular FormulaC26H51Cl2NO2
Molecular Weight480.61 g/mol
Exact Mass479.33
IUPAC Name[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)C(CC(C)O)C(Cl)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H51ClNO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)24(22-23(3)29)26(30)28(4,5)21-7-2;/h7,23-25,29H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeySBAGIQFZASVILG-UHFFFAOYSA-M
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride (CID 174581098) is [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)C(=O)C(CC(C)O)C(Cl)CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride?
The InChIKey is SBAGIQFZASVILG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H51ClNO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)24(22-23(3)29)26(30)28(4,5)21-7-2;/h7,23-25,29H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride?
[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride has a molecular weight of 480.61 g/mol, XLogP of 4.26, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 174581098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).