(Z)-N-pyren-1-yloctadec-9-enamide

C34H43NO — CID 20836180

IUPAC(Z)-N-pyren-1-yloctadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(36)35-31-26-24-29-22-21-27-18-17-19-28-23-25-30(31)34(29)33(27)28/h9-10,17-19,21-26H,2-8,11-16,20H2,1H3,(H,35,36)/b10-9-
InChIKeyWPMOMVAOAJIBNR-KTKRTIGZSA-N
MW481.72 g/mol
LogP10.56
Rot. Bonds16

About (Z)-N-pyren-1-yloctadec-9-enamide

(Z)-N-pyren-1-yloctadec-9-enamide (PubChem CID 20836180) has the molecular formula C34H43NO and a molecular weight of 481.72 g/mol. Its IUPAC name is (Z)-N-pyren-1-yloctadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-pyren-1-yloctadec-9-enamide
PubChem CID20836180
Molecular FormulaC34H43NO
Molecular Weight481.72 g/mol
Exact Mass481.33
IUPAC Name(Z)-N-pyren-1-yloctadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(36)35-31-26-24-29-22-21-27-18-17-19-28-23-25-30(31)34(29)33(27)28/h9-10,17-19,21-26H,2-8,11-16,20H2,1H3,(H,35,36)/b10-9-
InChIKeyWPMOMVAOAJIBNR-KTKRTIGZSA-N
XLogP10.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-naphthalen-1-yldodecanamide
CID 588517
1-octadecyl-3-pyren-1-ylurea
CID 23346897
(Z)-N-(2-hydroxyphenyl)octadec-9-enamide
CID 52916764
methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide
CID 175198526
(Z)-N-(2,6-diethylphenyl)octadec-9-enamide
CID 15743064
(9Z,12Z)-N-quinolin-8-yloctadeca-9,12-dienamide
CID 162681596
(9E,12E)-N-quinolin-8-yloctadeca-9,12-dienamide
CID 162681597
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
(Z)-N-quinolin-2-yloctadec-9-enamide
CID 145189390
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492

Frequently Asked Questions

What is the IUPAC name of (Z)-N-pyren-1-yloctadec-9-enamide?
The IUPAC name of (Z)-N-pyren-1-yloctadec-9-enamide (CID 20836180) is (Z)-N-pyren-1-yloctadec-9-enamide.
What is the SMILES notation for (Z)-N-pyren-1-yloctadec-9-enamide?
The canonical SMILES for (Z)-N-pyren-1-yloctadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (Z)-N-pyren-1-yloctadec-9-enamide?
The InChIKey is WPMOMVAOAJIBNR-KTKRTIGZSA-N. The full InChI is InChI=1S/C34H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(36)35-31-26-24-29-22-21-27-18-17-19-28-23-25-30(31)34(29)33(27)28/h9-10,17-19,21-26H,2-8,11-16,20H2,1H3,(H,35,36)/b10-9-.
What are the key properties of (Z)-N-pyren-1-yloctadec-9-enamide?
(Z)-N-pyren-1-yloctadec-9-enamide has a molecular weight of 481.72 g/mol, XLogP of 10.56, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-pyren-1-yloctadec-9-enamide is sourced from PubChem (CID 20836180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).