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

C25H51ClN4O2 — CID 122701088

IUPAC2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCn1cc(CCC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C25H50N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-21-24(27-28-29)18-19-25(26,22-30)23-31;/h21,30-31H,2-20,22-23,26H2,1H3;1H
InChIKeyCTXTZLLMEYNHTJ-UHFFFAOYSA-N
MW475.16 g/mol
LogP5.58
Rot. Bonds22

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

2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride (PubChem CID 122701088) has the molecular formula C25H51ClN4O2 and a molecular weight of 475.16 g/mol. Its IUPAC name is 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride
PubChem CID122701088
Molecular FormulaC25H51ClN4O2
Molecular Weight475.16 g/mol
Exact Mass474.37
IUPAC Name2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCn1cc(CCC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C25H50N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-21-24(27-28-29)18-19-25(26,22-30)23-31;/h21,30-31H,2-20,22-23,26H2,1H3;1H
InChIKeyCTXTZLLMEYNHTJ-UHFFFAOYSA-N
XLogP5.58
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.16
LogP ≤ 55.58
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-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride (CID 122701088) is 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCCCCCn1cc(CCC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is CTXTZLLMEYNHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-21-24(27-28-29)18-19-25(26,22-30)23-31;/h21,30-31H,2-20,22-23,26H2,1H3;1H.
What are the key properties of 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 475.16 g/mol, XLogP of 5.58, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 122701088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).