(E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine

C19H35NS — CID 175619112

IUPAC(E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine
SMILESCCCCC/C(=C\C#CCSCCC(CC)C(C)C)NC
InChIInChI=1S/C19H35NS/c1-6-8-9-12-19(20-5)13-10-11-15-21-16-14-18(7-2)17(3)4/h13,17-18,20H,6-9,12,14-16H2,1-5H3/b19-13+
InChIKeyDBEVIGAHVAGJMO-CPNJWEJPSA-N
MW309.56 g/mol
LogP5.48
Rot. Bonds11

About (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine

(E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine (PubChem CID 175619112) has the molecular formula C19H35NS and a molecular weight of 309.56 g/mol. Its IUPAC name is (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine.

Molecular Properties

Compound Name(E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine
PubChem CID175619112
Molecular FormulaC19H35NS
Molecular Weight309.56 g/mol
Exact Mass309.25
IUPAC Name(E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine
SMILESCCCCC/C(=C\C#CCSCCC(CC)C(C)C)NC
InChIInChI=1S/C19H35NS/c1-6-8-9-12-19(20-5)13-10-11-15-21-16-14-18(7-2)17(3)4/h13,17-18,20H,6-9,12,14-16H2,1-5H3/b19-13+
InChIKeyDBEVIGAHVAGJMO-CPNJWEJPSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine?
The IUPAC name of (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine (CID 175619112) is (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine.
What is the SMILES notation for (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine?
The canonical SMILES for (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine is CCCCC/C(=C\C#CCSCCC(CC)C(C)C)NC.
What is the InChIKey of (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine?
The InChIKey is DBEVIGAHVAGJMO-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H35NS/c1-6-8-9-12-19(20-5)13-10-11-15-21-16-14-18(7-2)17(3)4/h13,17-18,20H,6-9,12,14-16H2,1-5H3/b19-13+.
What are the key properties of (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine?
(E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine has a molecular weight of 309.56 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethyl-4-methylpentyl)sulfanyl-N-methyldec-4-en-2-yn-5-amine is sourced from PubChem (CID 175619112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).