ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene

C32H49N — CID 144745862

IUPACethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene
SMILESC/C=C(\C=C(C)C)NC(/C=C\Cc1ccc(C)cc1)=C/CC.CC.CC.Cc1ccccc1
InChIInChI=1S/C21H29N.C7H8.2C2H6/c1-6-9-21(22-20(7-2)16-17(3)4)11-8-10-19-14-12-18(5)13-15-19;1-7-5-3-2-4-6-7;2*1-2/h7-9,11-16,22H,6,10H2,1-5H3;2-6H,1H3;2*1-2H3/b11-8-,20-7+,21-9+;;;
InChIKeyFGJSXGJVZNHHFH-UUGOIIKXSA-N
MW447.75 g/mol
LogP9.89
Rot. Bonds7

About ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene

ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene (PubChem CID 144745862) has the molecular formula C32H49N and a molecular weight of 447.75 g/mol. Its IUPAC name is ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene.

Molecular Properties

Compound Nameethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene
PubChem CID144745862
Molecular FormulaC32H49N
Molecular Weight447.75 g/mol
Exact Mass447.39
IUPAC Nameethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene
SMILESC/C=C(\C=C(C)C)NC(/C=C\Cc1ccc(C)cc1)=C/CC.CC.CC.Cc1ccccc1
InChIInChI=1S/C21H29N.C7H8.2C2H6/c1-6-9-21(22-20(7-2)16-17(3)4)11-8-10-19-14-12-18(5)13-15-19;1-7-5-3-2-4-6-7;2*1-2/h7-9,11-16,22H,6,10H2,1-5H3;2-6H,1H3;2*1-2H3/b11-8-,20-7+,21-9+;;;
InChIKeyFGJSXGJVZNHHFH-UUGOIIKXSA-N
XLogP9.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 59.89
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

1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene
CID 102046771
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CID 142957611
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylaniline
CID 142358988
(E)-4-(4-methylphenyl)but-2-enamide
CID 131236926
1-methyl-4-[4-[(E)-3-phenylprop-1-enyl]phenyl]benzene
CID 144681083
1-methyl-4-[(3Z,5Z)-5-methylocta-3,5-dienyl]benzene
CID 170701365
ethane;methane;propane;toluene;1,4-xylene
CID 167564675
ethane;propane;toluene
CID 54475116
ethane;propane;toluene
CID 91304114
benzene;ethane;propane;toluene
CID 161363335
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
ethane;1-methyl-4-[(2E,4Z,6Z)-octa-2,4,6-trienyl]benzene
CID 142879843

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene?
The IUPAC name of ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene (CID 144745862) is ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene.
What is the SMILES notation for ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene?
The canonical SMILES for ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene is C/C=C(\C=C(C)C)NC(/C=C\Cc1ccc(C)cc1)=C/CC.CC.CC.Cc1ccccc1.
What is the InChIKey of ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene?
The InChIKey is FGJSXGJVZNHHFH-UUGOIIKXSA-N. The full InChI is InChI=1S/C21H29N.C7H8.2C2H6/c1-6-9-21(22-20(7-2)16-17(3)4)11-8-10-19-14-12-18(5)13-15-19;1-7-5-3-2-4-6-7;2*1-2/h7-9,11-16,22H,6,10H2,1-5H3;2-6H,1H3;2*1-2H3/b11-8-,20-7+,21-9+;;;.
What are the key properties of ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene?
ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene has a molecular weight of 447.75 g/mol, XLogP of 9.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E)-N-[(2E)-5-methylhexa-2,4-dien-3-yl]-1-(4-methylphenyl)hepta-2,4-dien-4-amine;toluene is sourced from PubChem (CID 144745862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).