(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane

C22H39NS — CID 144520249

IUPAC(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane
SMILESC=C(C)S/C=C(C)/C(/C=C(\C)C(=C)N(CC)C(C)CC)=C/C.CC
InChIInChI=1S/C20H33NS.C2H6/c1-10-18(8)21(12-3)19(9)16(6)13-20(11-2)17(7)14-22-15(4)5;1-2/h11,13-14,18H,4,9-10,12H2,1-3,5-8H3;1-2H3/b16-13+,17-14+,20-11+;
InChIKeyGAWKHORSKKYZFE-QPRKVDAMSA-N
MW349.63 g/mol
LogP7.71
Rot. Bonds9

About (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane

(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane (PubChem CID 144520249) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane.

Molecular Properties

Compound Name(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane
PubChem CID144520249
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane
SMILESC=C(C)S/C=C(C)/C(/C=C(\C)C(=C)N(CC)C(C)CC)=C/C.CC
InChIInChI=1S/C20H33NS.C2H6/c1-10-18(8)21(12-3)19(9)16(6)13-20(11-2)17(7)14-22-15(4)5;1-2/h11,13-14,18H,4,9-10,12H2,1-3,5-8H3;1-2H3/b16-13+,17-14+,20-11+;
InChIKeyGAWKHORSKKYZFE-QPRKVDAMSA-N
XLogP7.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane?
The IUPAC name of (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane (CID 144520249) is (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane.
What is the SMILES notation for (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane?
The canonical SMILES for (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane is C=C(C)S/C=C(C)/C(/C=C(\C)C(=C)N(CC)C(C)CC)=C/C.CC.
What is the InChIKey of (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane?
The InChIKey is GAWKHORSKKYZFE-QPRKVDAMSA-N. The full InChI is InChI=1S/C20H33NS.C2H6/c1-10-18(8)21(12-3)19(9)16(6)13-20(11-2)17(7)14-22-15(4)5;1-2/h11,13-14,18H,4,9-10,12H2,1-3,5-8H3;1-2H3/b16-13+,17-14+,20-11+;.
What are the key properties of (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane?
(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane has a molecular weight of 349.63 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane is sourced from PubChem (CID 144520249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).