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

C22H45ClN4O2 — CID 122700852

IUPAC2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCn1cc(CCCC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C22H44N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-26-18-21(24-25-26)15-14-16-22(23,19-27)20-28;/h18,27-28H,2-17,19-20,23H2,1H3;1H
InChIKeyWOPOJJMBXQXZOO-UHFFFAOYSA-N
MW433.08 g/mol
LogP4.41
Rot. Bonds19

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

2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride (PubChem CID 122700852) has the molecular formula C22H45ClN4O2 and a molecular weight of 433.08 g/mol. Its IUPAC name is 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride
PubChem CID122700852
Molecular FormulaC22H45ClN4O2
Molecular Weight433.08 g/mol
Exact Mass432.32
IUPAC Name2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCn1cc(CCCC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C22H44N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-26-18-21(24-25-26)15-14-16-22(23,19-27)20-28;/h18,27-28H,2-17,19-20,23H2,1H3;1H
InChIKeyWOPOJJMBXQXZOO-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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Related Compounds

Vonifimod
CID 142441856
2-[2-(1-decyl-1H-1,2,3-triazol-4-yl)ethyl]-1,3-dihydroxypropan-2-aminium
CID 167993657
(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol
CID 127051379
2-Amino-4-(1-decyl-1h-1,2,3-triazol-4-yl)-2(hydroxymethyl)butyl dihydrogen phosphate
CID 175672957
8-(4-(3-Amino-4-hydroxy-3-(hydroxymethyl)butyl)-1h-1,2,3-triazol-1-yl)octanoic acid
CID 177796206
10-(4-(3-Amino-4-hydroxy-3-(hydroxymethyl)butyl)-1h-1,2,3-triazol-1-yl)decanoic acid
CID 177796228
(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172099
(2R,3R,4R)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172107
(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172108
(2R,3R,4R)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172109
2-[1-(4-Hydroxybutyl)triazol-4-yl]undecan-2-ol
CID 118334004
2-Amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
CID 122701082

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride (CID 122700852) is 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCn1cc(CCCC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride?
The InChIKey is WOPOJJMBXQXZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-26-18-21(24-25-26)15-14-16-22(23,19-27)20-28;/h18,27-28H,2-17,19-20,23H2,1H3;1H.
What are the key properties of 2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride?
2-amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]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-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 122700852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).