(E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine

C20H33NS — CID 166922300

IUPAC(E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine
SMILESC#CNCC(/C=C(\C=C\C)C(=C)C(C)CC)SCCCCC
InChIInChI=1S/C20H33NS/c1-7-11-12-14-22-20(16-21-10-4)15-19(13-8-2)18(6)17(5)9-3/h4,8,13,15,17,20-21H,6-7,9,11-12,14,16H2,1-3,5H3/b13-8+,19-15+
InChIKeyLSOCQZAALFLIAV-CBKPKFSOSA-N
MW319.56 g/mol
LogP5.56
Rot. Bonds12

About (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine

(E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine (PubChem CID 166922300) has the molecular formula C20H33NS and a molecular weight of 319.56 g/mol. Its IUPAC name is (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine
PubChem CID166922300
Molecular FormulaC20H33NS
Molecular Weight319.56 g/mol
Exact Mass319.23
IUPAC Name(E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine
SMILESC#CNCC(/C=C(\C=C\C)C(=C)C(C)CC)SCCCCC
InChIInChI=1S/C20H33NS/c1-7-11-12-14-22-20(16-21-10-4)15-19(13-8-2)18(6)17(5)9-3/h4,8,13,15,17,20-21H,6-7,9,11-12,14,16H2,1-3,5H3/b13-8+,19-15+
InChIKeyLSOCQZAALFLIAV-CBKPKFSOSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine?
The IUPAC name of (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine (CID 166922300) is (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine.
What is the SMILES notation for (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine?
The canonical SMILES for (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine is C#CNCC(/C=C(\C=C\C)C(=C)C(C)CC)SCCCCC.
What is the InChIKey of (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine?
The InChIKey is LSOCQZAALFLIAV-CBKPKFSOSA-N. The full InChI is InChI=1S/C20H33NS/c1-7-11-12-14-22-20(16-21-10-4)15-19(13-8-2)18(6)17(5)9-3/h4,8,13,15,17,20-21H,6-7,9,11-12,14,16H2,1-3,5H3/b13-8+,19-15+.
What are the key properties of (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine?
(E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine has a molecular weight of 319.56 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethynyl-6-methyl-5-methylidene-2-pentylsulfanyl-4-[(E)-prop-1-enyl]oct-3-en-1-amine is sourced from PubChem (CID 166922300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).