N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine

C35H59NOS — CID 135218736

IUPACN-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine
SMILESCCCCCC1CCC(c2ccc(C3CCC(C4CCC(CCCN(C)SOC)CC4)CC3)c(C)c2)CC1
InChIInChI=1S/C35H59NOS/c1-5-6-7-9-28-13-17-32(18-14-28)34-23-24-35(27(2)26-34)33-21-19-31(20-22-33)30-15-11-29(12-16-30)10-8-25-36(3)38-37-4/h23-24,26,28-33H,5-22,25H2,1-4H3
InChIKeyALSQFTWXUPHHQN-UHFFFAOYSA-N
MW541.93 g/mol
LogP10.85
Rot. Bonds13

About N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine

N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine (PubChem CID 135218736) has the molecular formula C35H59NOS and a molecular weight of 541.93 g/mol. Its IUPAC name is N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine.

Molecular Properties

Compound NameN-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine
PubChem CID135218736
Molecular FormulaC35H59NOS
Molecular Weight541.93 g/mol
Exact Mass541.43
IUPAC NameN-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine
SMILESCCCCCC1CCC(c2ccc(C3CCC(C4CCC(CCCN(C)SOC)CC4)CC3)c(C)c2)CC1
InChIInChI=1S/C35H59NOS/c1-5-6-7-9-28-13-17-32(18-14-28)34-23-24-35(27(2)26-34)33-21-19-31(20-22-33)30-15-11-29(12-16-30)10-8-25-36(3)38-37-4/h23-24,26,28-33H,5-22,25H2,1-4H3
InChIKeyALSQFTWXUPHHQN-UHFFFAOYSA-N
XLogP10.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.93
LogP ≤ 510.85
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-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
3-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 142282401
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-methyl-4-[4-(4-nonylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 19008131
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344

Frequently Asked Questions

What is the IUPAC name of N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine?
The IUPAC name of N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine (CID 135218736) is N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine.
What is the SMILES notation for N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine?
The canonical SMILES for N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine is CCCCCC1CCC(c2ccc(C3CCC(C4CCC(CCCN(C)SOC)CC4)CC3)c(C)c2)CC1.
What is the InChIKey of N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine?
The InChIKey is ALSQFTWXUPHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59NOS/c1-5-6-7-9-28-13-17-32(18-14-28)34-23-24-35(27(2)26-34)33-21-19-31(20-22-33)30-15-11-29(12-16-30)10-8-25-36(3)38-37-4/h23-24,26,28-33H,5-22,25H2,1-4H3.
What are the key properties of N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine?
N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine has a molecular weight of 541.93 g/mol, XLogP of 10.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine is sourced from PubChem (CID 135218736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).