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

C22H44N4O2 — CID 122701112

IUPAC2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1
InChIInChI=1S/C22H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-18-21(24-25-26)17-22(23,19-27)20-28/h18,27-28H,2-17,19-20,23H2,1H3
InChIKeyCITFUYCCYNYFOB-UHFFFAOYSA-N
MW396.62 g/mol
LogP3.98
Rot. Bonds19

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

2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol (PubChem CID 122701112) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol
PubChem CID122701112
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1
InChIInChI=1S/C22H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-18-21(24-25-26)17-22(23,19-27)20-28/h18,27-28H,2-17,19-20,23H2,1H3
InChIKeyCITFUYCCYNYFOB-UHFFFAOYSA-N
XLogP3.98
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 53.98
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-hexadecyltriazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol (CID 122701112) is 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol is CCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.
What is the InChIKey of 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is CITFUYCCYNYFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-18-21(24-25-26)17-22(23,19-27)20-28/h18,27-28H,2-17,19-20,23H2,1H3.
What are the key properties of 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol?
2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 396.62 g/mol, XLogP of 3.98, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 122701112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).