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

C26H53ClN4O2 — CID 122701082

IUPAC2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C26H52N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-25(28-29-30)21-26(27,23-31)24-32;/h22,31-32H,2-21,23-24,27H2,1H3;1H
InChIKeyCFZAOGHSEHLTAJ-UHFFFAOYSA-N
MW489.19 g/mol
LogP5.97
Rot. Bonds23

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

2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (PubChem CID 122701082) has the molecular formula C26H53ClN4O2 and a molecular weight of 489.19 g/mol. Its IUPAC name is 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
PubChem CID122701082
Molecular FormulaC26H53ClN4O2
Molecular Weight489.19 g/mol
Exact Mass488.39
IUPAC Name2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C26H52N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-25(28-29-30)21-26(27,23-31)24-32;/h22,31-32H,2-21,23-24,27H2,1H3;1H
InChIKeyCFZAOGHSEHLTAJ-UHFFFAOYSA-N
XLogP5.97
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.19
LogP ≤ 55.97
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

3-[1-(12-Fluorododecyl)triazol-4-yl]propan-1-ol
CID 122187948
2-Amino-2-(1-octyltriazol-4-yl)propane-1,3-diol
CID 152009159
2-Amino-2-(1-nonyltriazol-4-yl)propane-1,3-diol
CID 152692823
2-amino-2-(1-nonyl-1H-1,2,3-triazol-4-yl)propane-1,3-diol hydrochloride
CID 153357652
Vonifimod
CID 142441856
2-[2-(1-decyl-1H-1,2,3-triazol-4-yl)ethyl]-1,3-dihydroxypropan-2-aminium
CID 167993657
(2R,3S,4R)-2-[2-(4-dodecyltriazol-1-yl)ethyl]pyrrolidine-3,4-diol;hydrochloride
CID 145965131
2-Amino-4-(1-decyl-1h-1,2,3-triazol-4-yl)-2(hydroxymethyl)butyl dihydrogen phosphate
CID 175672957
4-[4-(1-Aminocyclohexyl)triazol-1-yl]butan-1-ol
CID 118334007
2-Amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride
CID 122700852
2-[(1-Icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol
CID 122701087
2-Amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride
CID 122701088

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (CID 122701082) is 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The InChIKey is CFZAOGHSEHLTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-25(28-29-30)21-26(27,23-31)24-32;/h22,31-32H,2-21,23-24,27H2,1H3;1H.
What are the key properties of 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride has a molecular weight of 489.19 g/mol, XLogP of 5.97, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 122701082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).