(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(2-cyclobutylethyl)-2H-thiopyran-5-yl]-N-methylbutan-1-amine
CID 132196172
2-(4-Hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
CID 134316613
5-hexan-3-yl-3-methyl-N-[(1Z,3E,5Z,7Z)-3-[(2Z,4E)-4-methylhexa-2,4-dienylidene]deca-1,5,7-trienyl]-2,5-dihydrothiophen-2-amine
CID 138498294
(6R)-6-[(1R)-1-[(Z)-but-1-enyl]sulfanyl-2-methylpropyl]-1-methylcyclohexa-1,3-diene;N-methylmethanamine
CID 141866774
acetylene;(Z,4Z)-4-[2-(cyclopentylmethylsulfanyl)ethylidene]hept-5-en-1-amine
CID 143954885
2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine
CID 146351735
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-lambda4-sulfane;3-methylhexane
CID 153371626
1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine
CID 155000940
(Z)-N-methyl-5-(thian-3-yl)pent-3-en-1-amine
CID 117267771

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).