N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine

C18H41NS — CID 137403907

IUPACN,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine
SMILESCCCCC(CCS(C)(C)C)CC(CC)CCNCC
InChIInChI=1S/C18H41NS/c1-7-10-11-18(13-15-20(4,5)6)16-17(8-2)12-14-19-9-3/h17-19H,7-16H2,1-6H3
InChIKeyXJMWURKHEVEHLQ-UHFFFAOYSA-N
MW303.60 g/mol
LogP5.29
Rot. Bonds13

About N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine

N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine (PubChem CID 137403907) has the molecular formula C18H41NS and a molecular weight of 303.60 g/mol. Its IUPAC name is N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine.

Molecular Properties

Compound NameN,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine
PubChem CID137403907
Molecular FormulaC18H41NS
Molecular Weight303.60 g/mol
Exact Mass303.30
IUPAC NameN,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine
SMILESCCCCC(CCS(C)(C)C)CC(CC)CCNCC
InChIInChI=1S/C18H41NS/c1-7-10-11-18(13-15-20(4,5)6)16-17(8-2)12-14-19-9-3/h17-19H,7-16H2,1-6H3
InChIKeyXJMWURKHEVEHLQ-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine?
The IUPAC name of N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine (CID 137403907) is N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine.
What is the SMILES notation for N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine?
The canonical SMILES for N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine is CCCCC(CCS(C)(C)C)CC(CC)CCNCC.
What is the InChIKey of N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine?
The InChIKey is XJMWURKHEVEHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41NS/c1-7-10-11-18(13-15-20(4,5)6)16-17(8-2)12-14-19-9-3/h17-19H,7-16H2,1-6H3.
What are the key properties of N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine?
N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine has a molecular weight of 303.60 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-diethyl-5-[2-(trimethyl-λ4-sulfanyl)ethyl]nonan-1-amine is sourced from PubChem (CID 137403907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).