[4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium

C17H35N4O2+ — CID 167993657

IUPAC[4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
SMILESCCCCCCCCCCn1cc(CCC([NH3+])(CO)CO)nn1
InChIInChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-23/h13,22-23H,2-12,14-15,18H2,1H3/p+1
InChIKeyLTSWFNFQPMMTIG-UHFFFAOYSA-O
MW327.49 g/mol
LogP1.32
Rot. Bonds14

About [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium

[4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium (PubChem CID 167993657) has the molecular formula C17H35N4O2+ and a molecular weight of 327.49 g/mol. Its IUPAC name is [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
PubChem CID167993657
Molecular FormulaC17H35N4O2+
Molecular Weight327.49 g/mol
Exact Mass327.28
IUPAC Name[4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium
SMILESCCCCCCCCCCn1cc(CCC([NH3+])(CO)CO)nn1
InChIInChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-23/h13,22-23H,2-12,14-15,18H2,1H3/p+1
InChIKeyLTSWFNFQPMMTIG-UHFFFAOYSA-O
XLogP1.32
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethenyl-[8-[4-(4-hydroxybutyl)triazol-1-yl]octylimino]-oxidoazanium
CID 150134887
Vonifimod
CID 142441856
(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
4-(1-Ethyltriazol-4-yl)butan-1-ol
CID 155005936
4-(4-(3-Amino-4-hydroxy-3-(hydroxymethyl)butyl)-1h-1,2,3-triazol-1-yl)butanoic acid
CID 177796163
6-(4-(3-Amino-4-hydroxy-3-(hydroxymethyl)butyl)-1h-1,2,3-triazol-1-yl)hexanoic acid
CID 177796182
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

Frequently Asked Questions

What is the IUPAC name of [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
The IUPAC name of [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium (CID 167993657) is [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium.
What is the SMILES notation for [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
The canonical SMILES for [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium is CCCCCCCCCCn1cc(CCC([NH3+])(CO)CO)nn1.
What is the InChIKey of [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
The InChIKey is LTSWFNFQPMMTIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-23/h13,22-23H,2-12,14-15,18H2,1H3/p+1.
What are the key properties of [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium?
[4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium has a molecular weight of 327.49 g/mol, XLogP of 1.32, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-decyltriazol-4-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]azanium is sourced from PubChem (CID 167993657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).