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

C24H48N4O2 — CID 172966629

IUPAC2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCn1nncc1CC(N)(CO)CO
InChIInChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23(20-26-27-28)19-24(25,21-29)22-30/h20,29-30H,2-19,21-22,25H2,1H3
InChIKeyLIBQDKYJZFKQMJ-UHFFFAOYSA-N
MW424.67 g/mol
LogP4.76
Rot. Bonds21

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

2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol (PubChem CID 172966629) has the molecular formula C24H48N4O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol
PubChem CID172966629
Molecular FormulaC24H48N4O2
Molecular Weight424.67 g/mol
Exact Mass424.38
IUPAC Name2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCn1nncc1CC(N)(CO)CO
InChIInChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23(20-26-27-28)19-24(25,21-29)22-30/h20,29-30H,2-19,21-22,25H2,1H3
InChIKeyLIBQDKYJZFKQMJ-UHFFFAOYSA-N
XLogP4.76
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.76
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-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol (CID 172966629) is 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol is CCCCCCCCCCCCCCCCCCn1nncc1CC(N)(CO)CO.
What is the InChIKey of 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is LIBQDKYJZFKQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23(20-26-27-28)19-24(25,21-29)22-30/h20,29-30H,2-19,21-22,25H2,1H3.
What are the key properties of 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol?
2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 424.67 g/mol, XLogP of 4.76, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 172966629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).