1-octadecyl-3-pyren-1-ylurea

C35H48N2O — CID 23346897

IUPAC1-octadecyl-3-pyren-1-ylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C35H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-36-35(38)37-32-26-24-30-22-21-28-19-18-20-29-23-25-31(32)34(30)33(28)29/h18-26H,2-17,27H2,1H3,(H2,36,37,38)
InChIKeyVYCHKFDVBMNECU-UHFFFAOYSA-N
MW512.78 g/mol
LogP10.97
Rot. Bonds18

About 1-octadecyl-3-pyren-1-ylurea

1-octadecyl-3-pyren-1-ylurea (PubChem CID 23346897) has the molecular formula C35H48N2O and a molecular weight of 512.78 g/mol. Its IUPAC name is 1-octadecyl-3-pyren-1-ylurea.

Molecular Properties

Compound Name1-octadecyl-3-pyren-1-ylurea
PubChem CID23346897
Molecular FormulaC35H48N2O
Molecular Weight512.78 g/mol
Exact Mass512.38
IUPAC Name1-octadecyl-3-pyren-1-ylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C35H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-36-35(38)37-32-26-24-30-22-21-28-19-18-20-29-23-25-31(32)34(30)33(28)29/h18-26H,2-17,27H2,1H3,(H2,36,37,38)
InChIKeyVYCHKFDVBMNECU-UHFFFAOYSA-N
XLogP10.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hexylpyrene-1-carboxamide
CID 15111775
(Z)-N-pyren-1-yloctadec-9-enamide
CID 20836180
methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide
CID 175198526
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
1-(1H-indol-4-yl)-3-pentylurea
CID 51132800
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
1-(2-aminophenyl)-3-nonylurea
CID 177454724
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
1-dodecyl-3-phenylurea
CID 3697946
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-pyren-1-ylurea?
The IUPAC name of 1-octadecyl-3-pyren-1-ylurea (CID 23346897) is 1-octadecyl-3-pyren-1-ylurea.
What is the SMILES notation for 1-octadecyl-3-pyren-1-ylurea?
The canonical SMILES for 1-octadecyl-3-pyren-1-ylurea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-octadecyl-3-pyren-1-ylurea?
The InChIKey is VYCHKFDVBMNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-36-35(38)37-32-26-24-30-22-21-28-19-18-20-29-23-25-31(32)34(30)33(28)29/h18-26H,2-17,27H2,1H3,(H2,36,37,38).
What are the key properties of 1-octadecyl-3-pyren-1-ylurea?
1-octadecyl-3-pyren-1-ylurea has a molecular weight of 512.78 g/mol, XLogP of 10.97, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-pyren-1-ylurea is sourced from PubChem (CID 23346897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).