3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene

C36H54FNS — CID 145499407

IUPAC3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene
SMILESC=C(C=C(C)C)C(CCC)CCc1ccccc1C.C=C/C(SF)=C(/C)CC.C=CC.CCc1cccnc1
InChIInChI=1S/C19H28.C7H11FS.C7H9N.C3H6/c1-6-9-18(17(5)14-15(2)3)12-13-19-11-8-7-10-16(19)4;1-4-6(3)7(5-2)9-8;1-2-7-4-3-5-8-6-7;1-3-2/h7-8,10-11,14,18H,5-6,9,12-13H2,1-4H3;5H,2,4H2,1,3H3;3-6H,2H2,1H3;3H,1H2,2H3/b;7-6+;;
InChIKeyCHJZYLXSLIYWKE-MEAFHCEDSA-N
MW551.90 g/mol
LogP12.18
Rot. Bonds11

About 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene

3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene (PubChem CID 145499407) has the molecular formula C36H54FNS and a molecular weight of 551.90 g/mol. Its IUPAC name is 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene.

Molecular Properties

Compound Name3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene
PubChem CID145499407
Molecular FormulaC36H54FNS
Molecular Weight551.90 g/mol
Exact Mass551.40
IUPAC Name3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene
SMILESC=C(C=C(C)C)C(CCC)CCc1ccccc1C.C=C/C(SF)=C(/C)CC.C=CC.CCc1cccnc1
InChIInChI=1S/C19H28.C7H11FS.C7H9N.C3H6/c1-6-9-18(17(5)14-15(2)3)12-13-19-11-8-7-10-16(19)4;1-4-6(3)7(5-2)9-8;1-2-7-4-3-5-8-6-7;1-3-2/h7-8,10-11,14,18H,5-6,9,12-13H2,1-4H3;5H,2,4H2,1,3H3;3-6H,2H2,1H3;3H,1H2,2H3/b;7-6+;;
InChIKeyCHJZYLXSLIYWKE-MEAFHCEDSA-N
XLogP12.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene with MolForge

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Related Compounds

[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite
CID 145499346
4-(2-methylphenyl)-N-propyl-1-pyridin-3-ylbutan-2-amine
CID 105180056
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
CID 79418739
ethane;3-ethylpyridine;N-methylmethanimine;2-methyl-N-(3-methylbut-2-en-2-yl)-9-methylidene-11-phenyl-5-propylundec-2-en-4-imine
CID 143441360
3-ethylpyridine
CID 10823
1-pyridin-3-ylhexan-3-amine
CID 64506028
2-methyl-5-pyridin-3-ylpent-1-en-3-ol
CID 105110580
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylethanamine
CID 60761777
ethane;ethylbenzene;3-ethylpyridine
CID 145171299
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
ethane;3-ethylpyridine;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxybutan-2-amine
CID 145472931
[(3Z)-4-[[1-(2-ethylphenyl)-3-methylbut-2-enylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite
CID 145499472

Frequently Asked Questions

What is the IUPAC name of 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene?
The IUPAC name of 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene (CID 145499407) is 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene.
What is the SMILES notation for 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene?
The canonical SMILES for 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene is C=C(C=C(C)C)C(CCC)CCc1ccccc1C.C=C/C(SF)=C(/C)CC.C=CC.CCc1cccnc1.
What is the InChIKey of 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene?
The InChIKey is CHJZYLXSLIYWKE-MEAFHCEDSA-N. The full InChI is InChI=1S/C19H28.C7H11FS.C7H9N.C3H6/c1-6-9-18(17(5)14-15(2)3)12-13-19-11-8-7-10-16(19)4;1-4-6(3)7(5-2)9-8;1-2-7-4-3-5-8-6-7;1-3-2/h7-8,10-11,14,18H,5-6,9,12-13H2,1-4H3;5H,2,4H2,1,3H3;3-6H,2H2,1H3;3H,1H2,2H3/b;7-6+;;.
What are the key properties of 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene?
3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene has a molecular weight of 551.90 g/mol, XLogP of 12.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene is sourced from PubChem (CID 145499407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).