5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine

C29H57NS — CID 139418167

IUPAC5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine
SMILESCCC(C)C(CCCSCCC(CC(C)C1CCC(C)C1)C(C)N)C1CCCC(C)C1
InChIInChI=1S/C29H57NS/c1-7-23(4)29(28-11-8-10-21(2)19-28)12-9-16-31-17-15-27(25(6)30)20-24(5)26-14-13-22(3)18-26/h21-29H,7-20,30H2,1-6H3
InChIKeyFFIVIWUENSNNKQ-UHFFFAOYSA-N
MW451.85 g/mol
LogP8.80
Rot. Bonds14

About 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine

5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine (PubChem CID 139418167) has the molecular formula C29H57NS and a molecular weight of 451.85 g/mol. Its IUPAC name is 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine.

Molecular Properties

Compound Name5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine
PubChem CID139418167
Molecular FormulaC29H57NS
Molecular Weight451.85 g/mol
Exact Mass451.42
IUPAC Name5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine
SMILESCCC(C)C(CCCSCCC(CC(C)C1CCC(C)C1)C(C)N)C1CCCC(C)C1
InChIInChI=1S/C29H57NS/c1-7-23(4)29(28-11-8-10-21(2)19-28)12-9-16-31-17-15-27(25(6)30)20-24(5)26-14-13-22(3)18-26/h21-29H,7-20,30H2,1-6H3
InChIKeyFFIVIWUENSNNKQ-UHFFFAOYSA-N
XLogP8.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine?
The IUPAC name of 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine (CID 139418167) is 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine.
What is the SMILES notation for 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine?
The canonical SMILES for 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine is CCC(C)C(CCCSCCC(CC(C)C1CCC(C)C1)C(C)N)C1CCCC(C)C1.
What is the InChIKey of 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine?
The InChIKey is FFIVIWUENSNNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NS/c1-7-23(4)29(28-11-8-10-21(2)19-28)12-9-16-31-17-15-27(25(6)30)20-24(5)26-14-13-22(3)18-26/h21-29H,7-20,30H2,1-6H3.
What are the key properties of 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine?
5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine has a molecular weight of 451.85 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylcyclopentyl)-3-[2-[5-methyl-4-(3-methylcyclohexyl)heptyl]sulfanylethyl]hexan-2-amine is sourced from PubChem (CID 139418167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).