3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine

C38H47NOS — CID 135218654

IUPAC3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCN(C)SOC)cc4)c(CC)c3)c(CC)c2)cc1
InChIInChI=1S/C38H47NOS/c1-6-9-10-12-29-14-18-33(19-15-29)35-22-24-38(31(7-2)27-35)36-23-25-37(32(8-3)28-36)34-20-16-30(17-21-34)13-11-26-39(4)41-40-5/h14-25,27-28H,6-13,26H2,1-5H3
InChIKeyKVPFVDUCNAMJSE-UHFFFAOYSA-N
MW565.87 g/mol
LogP10.62
Rot. Bonds15

About 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine

3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine (PubChem CID 135218654) has the molecular formula C38H47NOS and a molecular weight of 565.87 g/mol. Its IUPAC name is 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
PubChem CID135218654
Molecular FormulaC38H47NOS
Molecular Weight565.87 g/mol
Exact Mass565.34
IUPAC Name3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCN(C)SOC)cc4)c(CC)c3)c(CC)c2)cc1
InChIInChI=1S/C38H47NOS/c1-6-9-10-12-29-14-18-33(19-15-29)35-22-24-38(31(7-2)27-35)36-23-25-37(32(8-3)28-36)34-20-16-30(17-21-34)13-11-26-39(4)41-40-5/h14-25,27-28H,6-13,26H2,1-5H3
InChIKeyKVPFVDUCNAMJSE-UHFFFAOYSA-N
XLogP10.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.87
LogP ≤ 510.62
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'}

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Related Compounds

3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
1-(4-butylphenyl)-4-[4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]phenyl]-2-propylbenzene
CID 158517315
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene
CID 90245042
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-ethyl-1,4-bis(4-ethylphenyl)benzene
CID 157074789
4-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]butan-1-ol;2-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]ethanol;[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]methanol;5-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]pentan-1-ol;3-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]propan-1-ol;4-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]butan-1-ol;2-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]ethanol;[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]methanol;5-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]pentan-1-ol;3-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propan-1-ol
CID 159856324
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine (CID 135218654) is 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCN(C)SOC)cc4)c(CC)c3)c(CC)c2)cc1.
What is the InChIKey of 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The InChIKey is KVPFVDUCNAMJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NOS/c1-6-9-10-12-29-14-18-33(19-15-29)35-22-24-38(31(7-2)27-35)36-23-25-37(32(8-3)28-36)34-20-16-30(17-21-34)13-11-26-39(4)41-40-5/h14-25,27-28H,6-13,26H2,1-5H3.
What are the key properties of 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine has a molecular weight of 565.87 g/mol, XLogP of 10.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethyl-4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine is sourced from PubChem (CID 135218654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).