N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C18H36N2S — CID 118585221

IUPACN'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCNCCN(CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H36N2S/c1-21-15-13-19-12-14-20(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h17-19H,2-16H2,1H3
InChIKeyMNLNDNRRZLLJPD-UHFFFAOYSA-N
MW312.57 g/mol
LogP4.15
Rot. Bonds9

About N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine

N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 118585221) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID118585221
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC NameN'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCNCCN(CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H36N2S/c1-21-15-13-19-12-14-20(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h17-19H,2-16H2,1H3
InChIKeyMNLNDNRRZLLJPD-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 118585221) is N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCNCCN(CC1CCCCC1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is MNLNDNRRZLLJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2S/c1-21-15-13-19-12-14-20(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h17-19H,2-16H2,1H3.
What are the key properties of N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 312.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 118585221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).