(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride

C22H47Cl2NO — CID 21189192

IUPAC(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
SMILESCCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CCl.[Cl-]
InChIInChI=1S/C22H47ClNO.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24(5-2,6-3)21-22(25)20-23;/h22,25H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyBUTJHOMAUYAKLO-UHFFFAOYSA-M
MW412.53 g/mol
LogP3.54
Rot. Bonds19

About (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride

(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride (PubChem CID 21189192) has the molecular formula C22H47Cl2NO and a molecular weight of 412.53 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
PubChem CID21189192
Molecular FormulaC22H47Cl2NO
Molecular Weight412.53 g/mol
Exact Mass411.30
IUPAC Name(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
SMILESCCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CCl.[Cl-]
InChIInChI=1S/C22H47ClNO.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24(5-2,6-3)21-22(25)20-23;/h22,25H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyBUTJHOMAUYAKLO-UHFFFAOYSA-M
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.54
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)-tripentylazanium
CID 3026444
(3-chloro-2-hydroxypropyl)-diethyl-propylazanium
CID 21189248
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium chloride
CID 42638705
ethyl(trihexadecyl)azanium chloride
CID 19896250
bis(2-chloroethyl)-ethyl-hexadecylazanium chloride
CID 19826511
dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
CID 102194152
diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride?
The IUPAC name of (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride (CID 21189192) is (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride is CCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CCl.[Cl-].
What is the InChIKey of (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride?
The InChIKey is BUTJHOMAUYAKLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H47ClNO.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24(5-2,6-3)21-22(25)20-23;/h22,25H,4-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride?
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride has a molecular weight of 412.53 g/mol, XLogP of 3.54, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride is sourced from PubChem (CID 21189192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).