octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate

C38H74N2O4S — CID 19777044

IUPACoctadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N=S=NC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37(41)39-45-40-38(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyRJPFBYIVFOKVNQ-UHFFFAOYSA-N
MW655.09 g/mol
LogP14.23
Rot. Bonds34

About octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate

octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate (PubChem CID 19777044) has the molecular formula C38H74N2O4S and a molecular weight of 655.09 g/mol. Its IUPAC name is octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate.

Molecular Properties

Compound Nameoctadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate
PubChem CID19777044
Molecular FormulaC38H74N2O4S
Molecular Weight655.09 g/mol
Exact Mass654.54
IUPAC Nameoctadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N=S=NC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37(41)39-45-40-38(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyRJPFBYIVFOKVNQ-UHFFFAOYSA-N
XLogP14.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.09
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

octacosyl carbamate
CID 160925840
hexyl N-ethoxycarbonyliminocarbamate
CID 140646328
octoxycarbonyliminocarbamic acid
CID 90272761
tetratriacontyl carbonobromidate
CID 174733362
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
ditridecyl oxalate
CID 18377796
hexadecyl N-diazocarbamate
CID 13247383
ethane;pentyl carbamate
CID 142339635
triheptacontyl hydrogen carbonate
CID 142754463

Frequently Asked Questions

What is the IUPAC name of octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate?
The IUPAC name of octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate (CID 19777044) is octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate.
What is the SMILES notation for octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate?
The canonical SMILES for octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate is CCCCCCCCCCCCCCCCCCOC(=O)N=S=NC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate?
The InChIKey is RJPFBYIVFOKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37(41)39-45-40-38(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate?
octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate has a molecular weight of 655.09 g/mol, XLogP of 14.23, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-(octadecoxycarbonylimino-λ4-sulfanylidene)carbamate is sourced from PubChem (CID 19777044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).