1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea

C38H70N3O3+ — CID 11714572

IUPAC1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C38H69N3O3/c1-2-3-4-5-6-7-8-13-16-19-22-26-31-39-38(44)40-36(35-42)37(43)30-25-21-18-15-12-10-9-11-14-17-20-23-27-32-41-33-28-24-29-34-41/h24-25,28-30,33-34,36-37,42-43H,2-23,26-27,31-32,35H2,1H3,(H-,39,40,44)/p+1/b30-25+/t36-,37-/m0/s1
InChIKeyFBROGMNMHYBFGY-IZFLPAMSSA-O
MW617.00 g/mol
LogP8.93
Rot. Bonds31

About 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea

1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea (PubChem CID 11714572) has the molecular formula C38H70N3O3+ and a molecular weight of 617.00 g/mol. Its IUPAC name is 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea.

Molecular Properties

Compound Name1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea
PubChem CID11714572
Molecular FormulaC38H70N3O3+
Molecular Weight617.00 g/mol
Exact Mass616.54
IUPAC Name1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C38H69N3O3/c1-2-3-4-5-6-7-8-13-16-19-22-26-31-39-38(44)40-36(35-42)37(43)30-25-21-18-15-12-10-9-11-14-17-20-23-27-32-41-33-28-24-29-34-41/h24-25,28-30,33-34,36-37,42-43H,2-23,26-27,31-32,35H2,1H3,(H-,39,40,44)/p+1/b30-25+/t36-,37-/m0/s1
InChIKeyFBROGMNMHYBFGY-IZFLPAMSSA-O
XLogP8.93
TPSA85.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.00
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
CID 10224348
1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea
CID 11670959
1-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)-3-hexylurea
CID 142667053
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetradec-9-enamide
CID 138192765
(Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]tridec-8-enamide
CID 138277505
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]hexatriacontanamide
CID 138230049
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea?
The IUPAC name of 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea (CID 11714572) is 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea.
What is the SMILES notation for 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea?
The canonical SMILES for 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea is CCCCCCCCCCCCCCNC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea?
The InChIKey is FBROGMNMHYBFGY-IZFLPAMSSA-O. The full InChI is InChI=1S/C38H69N3O3/c1-2-3-4-5-6-7-8-13-16-19-22-26-31-39-38(44)40-36(35-42)37(43)30-25-21-18-15-12-10-9-11-14-17-20-23-27-32-41-33-28-24-29-34-41/h24-25,28-30,33-34,36-37,42-43H,2-23,26-27,31-32,35H2,1H3,(H-,39,40,44)/p+1/b30-25+/t36-,37-/m0/s1.
What are the key properties of 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea?
1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea has a molecular weight of 617.00 g/mol, XLogP of 8.93, 31 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea is sourced from PubChem (CID 11714572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).