12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide

C33H51NO3S — CID 10098837

IUPAC12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C33H51NO3S/c1-5-6-25-34(2)33(35)16-14-12-10-8-7-9-11-13-15-26-38-32(29-19-23-31(37-4)24-20-29)27-28-17-21-30(36-3)22-18-28/h17-24,32H,5-16,25-27H2,1-4H3
InChIKeyZWIVXZPYPWHIBT-UHFFFAOYSA-N
MW541.84 g/mol
LogP8.88
Rot. Bonds21

About 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide

12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide (PubChem CID 10098837) has the molecular formula C33H51NO3S and a molecular weight of 541.84 g/mol. Its IUPAC name is 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide.

Molecular Properties

Compound Name12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide
PubChem CID10098837
Molecular FormulaC33H51NO3S
Molecular Weight541.84 g/mol
Exact Mass541.36
IUPAC Name12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C33H51NO3S/c1-5-6-25-34(2)33(35)16-14-12-10-8-7-9-11-13-15-26-38-32(29-19-23-31(37-4)24-20-29)27-28-17-21-30(36-3)22-18-28/h17-24,32H,5-16,25-27H2,1-4H3
InChIKeyZWIVXZPYPWHIBT-UHFFFAOYSA-N
XLogP8.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide 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 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide?
The IUPAC name of 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide (CID 10098837) is 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide.
What is the SMILES notation for 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide?
The canonical SMILES for 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide is CCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide?
The InChIKey is ZWIVXZPYPWHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO3S/c1-5-6-25-34(2)33(35)16-14-12-10-8-7-9-11-13-15-26-38-32(29-19-23-31(37-4)24-20-29)27-28-17-21-30(36-3)22-18-28/h17-24,32H,5-16,25-27H2,1-4H3.
What are the key properties of 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide?
12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide has a molecular weight of 541.84 g/mol, XLogP of 8.88, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyldodecanamide is sourced from PubChem (CID 10098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).