2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride

C24H49ClN4O2 — CID 122701120

IUPAC2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCn1cc(CC(N)(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
LogP5.19
Rot. Bonds21

About 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride

2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (PubChem CID 122701120) has the molecular formula C24H49ClN4O2 and a molecular weight of 461.14 g/mol. Its IUPAC name is 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
PubChem CID122701120
Molecular FormulaC24H49ClN4O2
Molecular Weight461.14 g/mol
Exact Mass460.35
IUPAC Name2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCn1cc(CC(N)(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
XLogP5.19
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.14
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (CID 122701120) is 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
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 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride has a molecular weight of 461.14 g/mol, XLogP of 5.19, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-octadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 122701120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).