[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride

C24H49ClN4O2 — CID 160917861

IUPAC[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCn1cc(CC([NH3+])(CO)CO)nn1.[Cl-]
InChIInChI=1S/C24H48N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-23(26-27-28)19-24(25,21-29)22-30;/h20,29-30H,2-19,21-22,25H2,1H3;1H
InChIKeySRQIOCZQNODWMZ-UHFFFAOYSA-N
MW461.14 g/mol
LogP1.05
Rot. Bonds21

About [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride

[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride (PubChem CID 160917861) has the molecular formula C24H49ClN4O2 and a molecular weight of 461.14 g/mol. Its IUPAC name is [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride
PubChem CID160917861
Molecular FormulaC24H49ClN4O2
Molecular Weight461.14 g/mol
Exact Mass460.35
IUPAC Name[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCn1cc(CC([NH3+])(CO)CO)nn1.[Cl-]
InChIInChI=1S/C24H48N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-23(26-27-28)19-24(25,21-29)22-30;/h20,29-30H,2-19,21-22,25H2,1H3;1H
InChIKeySRQIOCZQNODWMZ-UHFFFAOYSA-N
XLogP1.05
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.14
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride?
The IUPAC name of [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride (CID 160917861) is [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride.
What is the SMILES notation for [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride?
The canonical SMILES for [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride is CCCCCCCCCCCCCCCCCCn1cc(CC([NH3+])(CO)CO)nn1.[Cl-].
What is the InChIKey of [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride?
The InChIKey is SRQIOCZQNODWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-23(26-27-28)19-24(25,21-29)22-30;/h20,29-30H,2-19,21-22,25H2,1H3;1H.
What are the key properties of [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride?
[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride has a molecular weight of 461.14 g/mol, XLogP of 1.05, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride is sourced from PubChem (CID 160917861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).