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

C22H45ClN4O2 — CID 122701111

IUPAC2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C22H44N4O2.ClH/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;1H
InChIKeyXFGOPKLMNOKYHZ-UHFFFAOYSA-N
MW433.08 g/mol
LogP4.41
Rot. Bonds19

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

2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (PubChem CID 122701111) has the molecular formula C22H45ClN4O2 and a molecular weight of 433.08 g/mol. Its IUPAC name is 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
PubChem CID122701111
Molecular FormulaC22H45ClN4O2
Molecular Weight433.08 g/mol
Exact Mass432.32
IUPAC Name2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C22H44N4O2.ClH/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;1H
InChIKeyXFGOPKLMNOKYHZ-UHFFFAOYSA-N
XLogP4.41
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.08
LogP ≤ 54.41
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;hydrochloride?
The IUPAC name of 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (CID 122701111) is 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The InChIKey is XFGOPKLMNOKYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2.ClH/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;1H.
What are the key properties of 2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride has a molecular weight of 433.08 g/mol, XLogP of 4.41, 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;hydrochloride is sourced from PubChem (CID 122701111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).