1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene

C50H67N — CID 142394658

IUPAC1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene
SMILESC/C=C(\C)C(C)/N=C(\C)c1ccccc1.C=C/C(=C(\C=C/C)CC)c1ccc(-c2ccccc2C)c(C)c1C.CCC(C)C.Cc1ccccc1
InChIInChI=1S/C24H28.C14H19N.C7H8.C5H12/c1-7-12-20(8-2)21(9-3)23-15-16-24(19(6)18(23)5)22-14-11-10-13-17(22)4;1-5-11(2)12(3)15-13(4)14-9-7-6-8-10-14;1-7-5-3-2-4-6-7;1-4-5(2)3/h7,9-16H,3,8H2,1-2,4-6H3;5-10,12H,1-4H3;2-6H,1H3;5H,4H2,1-3H3/b12-7-,21-20+;11-5+,15-13+;;
InChIKeyAHUCYPXLNKFFEV-ZARPLHAASA-N
MW682.09 g/mol
LogP15.10
Rot. Bonds9

About 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene

1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene (PubChem CID 142394658) has the molecular formula C50H67N and a molecular weight of 682.09 g/mol. Its IUPAC name is 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene.

Molecular Properties

Compound Name1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene
PubChem CID142394658
Molecular FormulaC50H67N
Molecular Weight682.09 g/mol
Exact Mass681.53
IUPAC Name1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene
SMILESC/C=C(\C)C(C)/N=C(\C)c1ccccc1.C=C/C(=C(\C=C/C)CC)c1ccc(-c2ccccc2C)c(C)c1C.CCC(C)C.Cc1ccccc1
InChIInChI=1S/C24H28.C14H19N.C7H8.C5H12/c1-7-12-20(8-2)21(9-3)23-15-16-24(19(6)18(23)5)22-14-11-10-13-17(22)4;1-5-11(2)12(3)15-13(4)14-9-7-6-8-10-14;1-7-5-3-2-4-6-7;1-4-5(2)3/h7,9-16H,3,8H2,1-2,4-6H3;5-10,12H,1-4H3;2-6H,1H3;5H,4H2,1-3H3/b12-7-,21-20+;11-5+,15-13+;;
InChIKeyAHUCYPXLNKFFEV-ZARPLHAASA-N
XLogP15.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.09
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,4R)-4-(3,4-dimethylphenyl)-N-[(E)-[(4R)-4-(3,4-dimethylphenyl)-4,6,7-trimethyl-2,3-dihydronaphthalen-1-ylidene]amino]-4,6,7-trimethyl-2,3-dihydronaphthalen-1-imine
CID 5771608
(Z)-4-(3,4-dimethylphenyl)-N-[(Z)-[4-(3,4-dimethylphenyl)-4,6,7-trimethyl-2,3-dihydronaphthalen-1-ylidene]amino]-4,6,7-trimethyl-2,3-dihydronaphthalen-1-imine
CID 54609936
(E)-1-Naphthalen-2-yl-N-[(E)-1-naphthalen-2-ylethylideneamino]ethanimine
CID 9582864
(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline
CID 138975073
2,4-dimethyl-5,8-diphenyl-7H-benzo[d][2]benzazepine
CID 85614091
3-methyl-5,8-diphenyl-7H-benzo[d][2]benzazepine
CID 85614103
3,4,9-triphenyl-1H-2-benzazepine
CID 86185792
7-phenyl-4-[(E)-2-phenylethenyl]-5H-benzo[d][2]benzazepine
CID 101682874
N-benzyl-1-naphthalen-2-ylethanimine
CID 2731696
N-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)methylideneamino]ethyl]-1-(2,4,6-trimethylphenyl)methanimine
CID 12181686
1,2-Di(2,4,6-trimethylbenzylideneamino)-1,2-diphenylethane
CID 18988850
5-(2-ethylphenyl)-3-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2H-pyrrole
CID 71017354

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene?
The IUPAC name of 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene (CID 142394658) is 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene.
What is the SMILES notation for 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene?
The canonical SMILES for 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene is C/C=C(\C)C(C)/N=C(\C)c1ccccc1.C=C/C(=C(\C=C/C)CC)c1ccc(-c2ccccc2C)c(C)c1C.CCC(C)C.Cc1ccccc1.
What is the InChIKey of 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene?
The InChIKey is AHUCYPXLNKFFEV-ZARPLHAASA-N. The full InChI is InChI=1S/C24H28.C14H19N.C7H8.C5H12/c1-7-12-20(8-2)21(9-3)23-15-16-24(19(6)18(23)5)22-14-11-10-13-17(22)4;1-5-11(2)12(3)15-13(4)14-9-7-6-8-10-14;1-7-5-3-2-4-6-7;1-4-5(2)3/h7,9-16H,3,8H2,1-2,4-6H3;5-10,12H,1-4H3;2-6H,1H3;5H,4H2,1-3H3/b12-7-,21-20+;11-5+,15-13+;;.
What are the key properties of 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene?
1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene has a molecular weight of 682.09 g/mol, XLogP of 15.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene is sourced from PubChem (CID 142394658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).