1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine

C35H47N — CID 144523565

IUPAC1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine
SMILESC=C/C(=C\C=C/C)CCc1ccc(CC(C2=C(C)C=C(C)CC2)c2ccccc2)cc1.C=CN.CC
InChIInChI=1S/C31H36.C2H5N.C2H6/c1-5-7-11-26(6-2)15-16-27-17-19-28(20-18-27)23-31(29-12-9-8-10-13-29)30-21-14-24(3)22-25(30)4;1-2-3;1-2/h5-13,17-20,22,31H,2,14-16,21,23H2,1,3-4H3;2H,1,3H2;1-2H3/b7-5-,26-11+;;
InChIKeyRUSLXBGXAFMIMI-NCGCGVOBSA-N
MW481.77 g/mol
LogP9.81
Rot. Bonds9

About 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine

1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine (PubChem CID 144523565) has the molecular formula C35H47N and a molecular weight of 481.77 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine
PubChem CID144523565
Molecular FormulaC35H47N
Molecular Weight481.77 g/mol
Exact Mass481.37
IUPAC Name1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine
SMILESC=C/C(=C\C=C/C)CCc1ccc(CC(C2=C(C)C=C(C)CC2)c2ccccc2)cc1.C=CN.CC
InChIInChI=1S/C31H36.C2H5N.C2H6/c1-5-7-11-26(6-2)15-16-27-17-19-28(20-18-27)23-31(29-12-9-8-10-13-29)30-21-14-24(3)22-25(30)4;1-2-3;1-2/h5-13,17-20,22,31H,2,14-16,21,23H2,1,3-4H3;2H,1,3H2;1-2H3/b7-5-,26-11+;;
InChIKeyRUSLXBGXAFMIMI-NCGCGVOBSA-N
XLogP9.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-ethenyl-N-(1-phenylethyl)hexa-2,4-dien-1-amine
CID 21102554
(3Z,5Z)-3-ethenyl-N-(2-phenylethyl)hepta-3,5-dien-1-amine;N-hydroxy-5-methylfuran-2-carboxamide
CID 143040079
(3Z,5Z)-3-ethenylhepta-3,5-dien-1-amine
CID 88579233
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;(2Z,4Z)-hexa-2,4-diene
CID 145283971
(3E,5Z)-1-[ethyl(2-phenylethyl)amino]-2-methylhepta-3,5-dien-3-ol
CID 142896900
2-aminoacetic acid;ethane;(2Z,4Z)-5-ethenylocta-2,4-diene;methanol
CID 144536023
ethane;(2E,4Z)-2-ethenylhexa-2,4-dien-1-amine
CID 143793219
ethane;(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-amine
CID 164573224
(NE)-N-[[6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-3-fluoro-2-pyridinyl]methylidene]hydroxylamine
CID 138580161
N-benzyl-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]formamide
CID 170006039
(4Z)-4-ethenyl-1-phenylhepta-4,6-dien-1-ol
CID 142924342
ethane;[(4E,6Z)-4-ethylocta-4,6-dien-3-yl]benzene
CID 142101602

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine?
The IUPAC name of 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine (CID 144523565) is 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine.
What is the SMILES notation for 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine?
The canonical SMILES for 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine is C=C/C(=C\C=C/C)CCc1ccc(CC(C2=C(C)C=C(C)CC2)c2ccccc2)cc1.C=CN.CC.
What is the InChIKey of 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine?
The InChIKey is RUSLXBGXAFMIMI-NCGCGVOBSA-N. The full InChI is InChI=1S/C31H36.C2H5N.C2H6/c1-5-7-11-26(6-2)15-16-27-17-19-28(20-18-27)23-31(29-12-9-8-10-13-29)30-21-14-24(3)22-25(30)4;1-2-3;1-2/h5-13,17-20,22,31H,2,14-16,21,23H2,1,3-4H3;2H,1,3H2;1-2H3/b7-5-,26-11+;;.
What are the key properties of 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine?
1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine has a molecular weight of 481.77 g/mol, XLogP of 9.81, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylcyclohexa-1,3-dien-1-yl)-2-phenylethyl]-4-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]benzene;ethane;ethenamine is sourced from PubChem (CID 144523565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).