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

C26H51ClNO2+ — CID 174581099

IUPAC[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(=O)C(CC(C)O)C(Cl)CCCCCCCCCCCCCCC
InChIInChI=1S/C26H51ClNO2/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/q+1
InChIKeyIRLRSSDGFJBOIA-UHFFFAOYSA-N
MW445.15 g/mol
LogP7.25
Rot. Bonds20

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

[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium (PubChem CID 174581099) has the molecular formula C26H51ClNO2+ and a molecular weight of 445.15 g/mol. Its IUPAC name is [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium
PubChem CID174581099
Molecular FormulaC26H51ClNO2+
Molecular Weight445.15 g/mol
Exact Mass444.36
IUPAC Name[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(=O)C(CC(C)O)C(Cl)CCCCCCCCCCCCCCC
InChIInChI=1S/C26H51ClNO2/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/q+1
InChIKeyIRLRSSDGFJBOIA-UHFFFAOYSA-N
XLogP7.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.15
LogP ≤ 57.25
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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Related Compounds

[3-Chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium chloride
CID 174581098
(5R,7R)-7-hydroxy-N,5,8,8-tetramethyl-N-prop-2-enylnonanamide
CID 71474838
(5R,7S)-7-hydroxy-N,5,8,8-tetramethyl-N-prop-2-enylnonanamide
CID 101909988

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium?
The IUPAC name of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium (CID 174581099) is [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium.
What is the SMILES notation for [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium?
The canonical SMILES for [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)C(=O)C(CC(C)O)C(Cl)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium?
The InChIKey is IRLRSSDGFJBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51ClNO2/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/q+1.
What are the key properties of [3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium?
[3-chloro-2-(2-hydroxypropyl)octadecanoyl]-dimethyl-prop-2-enylazanium has a molecular weight of 445.15 g/mol, XLogP of 7.25, 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 is sourced from PubChem (CID 174581099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).