(3-chloro-2-hydroxypropyl)-tripentylazanium

C18H39ClNO+ — CID 3026444

IUPAC(3-chloro-2-hydroxypropyl)-tripentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CC(O)CCl
InChIInChI=1S/C18H39ClNO/c1-4-7-10-13-20(14-11-8-5-2,15-12-9-6-3)17-18(21)16-19/h18,21H,4-17H2,1-3H3/q+1
InChIKeyWJIIDEXMOMXUQC-UHFFFAOYSA-N
MW320.97 g/mol
LogP4.97
Rot. Bonds15

About (3-chloro-2-hydroxypropyl)-tripentylazanium

(3-chloro-2-hydroxypropyl)-tripentylazanium (PubChem CID 3026444) has the molecular formula C18H39ClNO+ and a molecular weight of 320.97 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-tripentylazanium.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-tripentylazanium
PubChem CID3026444
Molecular FormulaC18H39ClNO+
Molecular Weight320.97 g/mol
Exact Mass320.27
IUPAC Name(3-chloro-2-hydroxypropyl)-tripentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CC(O)CCl
InChIInChI=1S/C18H39ClNO/c1-4-7-10-13-20(14-11-8-5-2,15-12-9-6-3)17-18(21)16-19/h18,21H,4-17H2,1-3H3/q+1
InChIKeyWJIIDEXMOMXUQC-UHFFFAOYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
CID 21189265
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
CID 21189192
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424
2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide
CID 175062896
(3-chloro-2-hydroxypropyl)-diethyl-propylazanium
CID 21189248
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
CID 101276627
1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium
CID 87894734
tributyl-(2-hydroxy-4-oxopentyl)azanium
CID 129177890
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-tripentylazanium?
The IUPAC name of (3-chloro-2-hydroxypropyl)-tripentylazanium (CID 3026444) is (3-chloro-2-hydroxypropyl)-tripentylazanium.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-tripentylazanium?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-tripentylazanium is CCCCC[N+](CCCCC)(CCCCC)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-tripentylazanium?
The InChIKey is WJIIDEXMOMXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39ClNO/c1-4-7-10-13-20(14-11-8-5-2,15-12-9-6-3)17-18(21)16-19/h18,21H,4-17H2,1-3H3/q+1.
What are the key properties of (3-chloro-2-hydroxypropyl)-tripentylazanium?
(3-chloro-2-hydroxypropyl)-tripentylazanium has a molecular weight of 320.97 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-tripentylazanium is sourced from PubChem (CID 3026444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).