3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine

C36H49NOS — CID 135218755

IUPAC3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCN(C)SOC)cc4)cc3CC)cc2)CC1
InChIInChI=1S/C36H49NOS/c1-5-7-8-10-28-12-16-31(17-13-28)32-20-22-34(23-21-32)36-25-24-35(27-30(36)6-2)33-18-14-29(15-19-33)11-9-26-37(3)39-38-4/h14-15,18-25,27-28,31H,5-13,16-17,26H2,1-4H3
InChIKeyXGDSOYOPCUHJAZ-UHFFFAOYSA-N
MW543.86 g/mol
LogP10.51
Rot. Bonds14

About 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine

3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine (PubChem CID 135218755) has the molecular formula C36H49NOS and a molecular weight of 543.86 g/mol. Its IUPAC name is 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
PubChem CID135218755
Molecular FormulaC36H49NOS
Molecular Weight543.86 g/mol
Exact Mass543.35
IUPAC Name3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCN(C)SOC)cc4)cc3CC)cc2)CC1
InChIInChI=1S/C36H49NOS/c1-5-7-8-10-28-12-16-31(17-13-28)32-20-22-34(23-21-32)36-25-24-35(27-30(36)6-2)33-18-14-29(15-19-33)11-9-26-37(3)39-38-4/h14-15,18-25,27-28,31H,5-13,16-17,26H2,1-4H3
InChIKeyXGDSOYOPCUHJAZ-UHFFFAOYSA-N
XLogP10.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.86
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine with MolForge

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Related Compounds

3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218654
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
CID 142281448
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
CID 142282909
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine (CID 135218755) is 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCN(C)SOC)cc4)cc3CC)cc2)CC1.
What is the InChIKey of 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The InChIKey is XGDSOYOPCUHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NOS/c1-5-7-8-10-28-12-16-31(17-13-28)32-20-22-34(23-21-32)36-25-24-35(27-30(36)6-2)33-18-14-29(15-19-33)11-9-26-37(3)39-38-4/h14-15,18-25,27-28,31H,5-13,16-17,26H2,1-4H3.
What are the key properties of 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine has a molecular weight of 543.86 g/mol, XLogP of 10.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine is sourced from PubChem (CID 135218755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).