N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide

C25H46N4O7 — CID 102399262

IUPACN-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)c1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C25H46N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-24(34)19-17-29(28-27-19)15-16-35-25-23(33)22(32)21(31)20(18-30)36-25/h17,20-23,25,30-33H,2-16,18H2,1H3,(H,26,34)/t20-,21-,22+,23-,25+/m1/s1
InChIKeyIPHDFAKWIFHEHM-ABMICEGHSA-N
MW514.66 g/mol
LogP1.53
Rot. Bonds19

About N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide

N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide (PubChem CID 102399262) has the molecular formula C25H46N4O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
PubChem CID102399262
Molecular FormulaC25H46N4O7
Molecular Weight514.66 g/mol
Exact Mass514.34
IUPAC NameN-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)c1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C25H46N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-24(34)19-17-29(28-27-19)15-16-35-25-23(33)22(32)21(31)20(18-30)36-25/h17,20-23,25,30-33H,2-16,18H2,1H3,(H,26,34)/t20-,21-,22+,23-,25+/m1/s1
InChIKeyIPHDFAKWIFHEHM-ABMICEGHSA-N
XLogP1.53
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea
CID 102174509
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102169491
3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide
CID 101153186
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
CID 58940036
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145097816
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959

Frequently Asked Questions

What is the IUPAC name of N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide?
The IUPAC name of N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide (CID 102399262) is N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide.
What is the SMILES notation for N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide?
The canonical SMILES for N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide is CCCCCCCCCCCCCCNC(=O)c1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide?
The InChIKey is IPHDFAKWIFHEHM-ABMICEGHSA-N. The full InChI is InChI=1S/C25H46N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-24(34)19-17-29(28-27-19)15-16-35-25-23(33)22(32)21(31)20(18-30)36-25/h17,20-23,25,30-33H,2-16,18H2,1H3,(H,26,34)/t20-,21-,22+,23-,25+/m1/s1.
What are the key properties of N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide?
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 1.53, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide is sourced from PubChem (CID 102399262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).