1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea

C26H46N3O3+ — CID 11670959

IUPAC1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NC(C)[n+]1ccccc1
InChIInChI=1S/C26H45N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25(31)24(22-30)28-26(32)27-23(2)29-20-17-15-18-21-29/h15-21,23-25,30-31H,3-14,22H2,1-2H3,(H-,27,28,32)/p+1/b19-16+/t23?,24-,25+/m0/s1
InChIKeyXAQMQXMRZJFKEQ-IDNMKMKMSA-O
MW448.67 g/mol
LogP4.77
Rot. Bonds18

About 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea

1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea (PubChem CID 11670959) has the molecular formula C26H46N3O3+ and a molecular weight of 448.67 g/mol. Its IUPAC name is 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea
PubChem CID11670959
Molecular FormulaC26H46N3O3+
Molecular Weight448.67 g/mol
Exact Mass448.35
IUPAC Name1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NC(C)[n+]1ccccc1
InChIInChI=1S/C26H45N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25(31)24(22-30)28-26(32)27-23(2)29-20-17-15-18-21-29/h15-21,23-25,30-31H,3-14,22H2,1-2H3,(H-,27,28,32)/p+1/b19-16+/t23?,24-,25+/m0/s1
InChIKeyXAQMQXMRZJFKEQ-IDNMKMKMSA-O
XLogP4.77
TPSA85.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.77
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,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea
CID 11714572
1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
CID 10224348
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxypropanamide
CID 167219709
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide
CID 118218148
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-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea?
The IUPAC name of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea (CID 11670959) is 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea.
What is the SMILES notation for 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea?
The canonical SMILES for 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NC(C)[n+]1ccccc1.
What is the InChIKey of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea?
The InChIKey is XAQMQXMRZJFKEQ-IDNMKMKMSA-O. The full InChI is InChI=1S/C26H45N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25(31)24(22-30)28-26(32)27-23(2)29-20-17-15-18-21-29/h15-21,23-25,30-31H,3-14,22H2,1-2H3,(H-,27,28,32)/p+1/b19-16+/t23?,24-,25+/m0/s1.
What are the key properties of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea?
1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea has a molecular weight of 448.67 g/mol, XLogP of 4.77, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-(1-pyridin-1-ium-1-ylethyl)urea is sourced from PubChem (CID 11670959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).