aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one

C52H90N2O2 — CID 161340665

IUPACaniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1ccccc1.CCCCCCCCCCCCCCCCCCN=C=O.Nc1ccccc1
InChIInChI=1S/C27H46O.C19H37NO.C6H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(28)25-26-22-19-18-20-23-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;7-6-4-2-1-3-5-6/h18-20,22-23H,2-17,21,24-25H2,1H3;2-18H2,1H3;1-5H,7H2
InChIKeyVMPUPNXQVUPUOW-UHFFFAOYSA-N
MW775.30 g/mol
LogP16.69
Rot. Bonds37

About aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one

aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one (PubChem CID 161340665) has the molecular formula C52H90N2O2 and a molecular weight of 775.30 g/mol. Its IUPAC name is aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one.

Molecular Properties

Compound Nameaniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
PubChem CID161340665
Molecular FormulaC52H90N2O2
Molecular Weight775.30 g/mol
Exact Mass774.70
IUPAC Nameaniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1ccccc1.CCCCCCCCCCCCCCCCCCN=C=O.Nc1ccccc1
InChIInChI=1S/C27H46O.C19H37NO.C6H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(28)25-26-22-19-18-20-23-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;7-6-4-2-1-3-5-6/h18-20,22-23H,2-17,21,24-25H2,1H3;2-18H2,1H3;1-5H,7H2
InChIKeyVMPUPNXQVUPUOW-UHFFFAOYSA-N
XLogP16.69
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.30
LogP ≤ 516.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one?
The IUPAC name of aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one (CID 161340665) is aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one.
What is the SMILES notation for aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one?
The canonical SMILES for aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one is CCCCCCCCCCCCCCCCCCCC(=O)Cc1ccccc1.CCCCCCCCCCCCCCCCCCN=C=O.Nc1ccccc1.
What is the InChIKey of aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one?
The InChIKey is VMPUPNXQVUPUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O.C19H37NO.C6H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(28)25-26-22-19-18-20-23-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;7-6-4-2-1-3-5-6/h18-20,22-23H,2-17,21,24-25H2,1H3;2-18H2,1H3;1-5H,7H2.
What are the key properties of aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one?
aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one has a molecular weight of 775.30 g/mol, XLogP of 16.69, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one is sourced from PubChem (CID 161340665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).