(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium

C25H53ClNO+ — CID 21189265

IUPAC(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CCl
InChIInChI=1S/C25H53ClNO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(5-2,6-3)24-25(28)23-26/h25,28H,4-24H2,1-3H3/q+1
InChIKeyFCPSACQASCBPDC-UHFFFAOYSA-N
MW419.16 g/mol
LogP7.70
Rot. Bonds22

About (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium

(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium (PubChem CID 21189265) has the molecular formula C25H53ClNO+ and a molecular weight of 419.16 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
PubChem CID21189265
Molecular FormulaC25H53ClNO+
Molecular Weight419.16 g/mol
Exact Mass418.38
IUPAC Name(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CCl
InChIInChI=1S/C25H53ClNO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(5-2,6-3)24-25(28)23-26/h25,28H,4-24H2,1-3H3/q+1
InChIKeyFCPSACQASCBPDC-UHFFFAOYSA-N
XLogP7.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.16
LogP ≤ 57.70
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-pentadecylazanium chloride
CID 21189192
(3-chloro-2-hydroxypropyl)-tripentylazanium
CID 3026444
(3-chloro-2-hydroxypropyl)-diethyl-propylazanium
CID 21189248
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
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
triethyl(tetradecyl)azanium
CID 28911
didecyl-ethyl-octylazanium
CID 172694602
3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
CID 177498037
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium?
The IUPAC name of (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium (CID 21189265) is (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium?
The InChIKey is FCPSACQASCBPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53ClNO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(5-2,6-3)24-25(28)23-26/h25,28H,4-24H2,1-3H3/q+1.
What are the key properties of (3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium?
(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium has a molecular weight of 419.16 g/mol, XLogP of 7.70, 22 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-octadecylazanium is sourced from PubChem (CID 21189265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).