1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine

C22H29N — CID 170225631

IUPAC1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine
SMILESC=C(/C=C\C=C/C)C1=CC(/C(C)=N/C2=CC=CCC2C)CCC1
InChIInChI=1S/C22H29N/c1-5-6-7-11-17(2)20-13-10-14-21(16-20)19(4)23-22-15-9-8-12-18(22)3/h5-9,11,15-16,18,21H,2,10,12-14H2,1,3-4H3/b6-5-,11-7-,23-19+
InChIKeyXTEIOFSDJDAHEY-FZFTZKAZSA-N
MW307.48 g/mol
LogP6.34
Rot. Bonds5

About 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine

1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine (PubChem CID 170225631) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine.

Molecular Properties

Compound Name1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine
PubChem CID170225631
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine
SMILESC=C(/C=C\C=C/C)C1=CC(/C(C)=N/C2=CC=CCC2C)CCC1
InChIInChI=1S/C22H29N/c1-5-6-7-11-17(2)20-13-10-14-21(16-20)19(4)23-22-15-9-8-12-18(22)3/h5-9,11,15-16,18,21H,2,10,12-14H2,1,3-4H3/b6-5-,11-7-,23-19+
InChIKeyXTEIOFSDJDAHEY-FZFTZKAZSA-N
XLogP6.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine?
The IUPAC name of 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine (CID 170225631) is 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine.
What is the SMILES notation for 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine?
The canonical SMILES for 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine is C=C(/C=C\C=C/C)C1=CC(/C(C)=N/C2=CC=CCC2C)CCC1.
What is the InChIKey of 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine?
The InChIKey is XTEIOFSDJDAHEY-FZFTZKAZSA-N. The full InChI is InChI=1S/C22H29N/c1-5-6-7-11-17(2)20-13-10-14-21(16-20)19(4)23-22-15-9-8-12-18(22)3/h5-9,11,15-16,18,21H,2,10,12-14H2,1,3-4H3/b6-5-,11-7-,23-19+.
What are the key properties of 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine?
1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine has a molecular weight of 307.48 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-2-en-1-yl]-N-(6-methylcyclohexa-1,3-dien-1-yl)ethanimine is sourced from PubChem (CID 170225631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).