N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine

C25H35N — CID 166927538

IUPACN-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine
SMILESC=C/C=C\C=C(CC(=C)C1=CC=CCC1C(C)(C=CCC)CC)\N=C\C
InChIInChI=1S/C25H35N/c1-7-11-13-16-22(26-10-4)20-21(5)23-17-14-15-18-24(23)25(6,9-3)19-12-8-2/h7,10-17,19,24H,1,5,8-9,18,20H2,2-4,6H3/b13-11-,19-12?,22-16+,26-10+
InChIKeyLYXXOYHORZURDX-ORYFXUOBSA-N
MW349.56 g/mol
LogP7.53
Rot. Bonds10

About N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine

N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine (PubChem CID 166927538) has the molecular formula C25H35N and a molecular weight of 349.56 g/mol. Its IUPAC name is N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine.

Molecular Properties

Compound NameN-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine
PubChem CID166927538
Molecular FormulaC25H35N
Molecular Weight349.56 g/mol
Exact Mass349.28
IUPAC NameN-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine
SMILESC=C/C=C\C=C(CC(=C)C1=CC=CCC1C(C)(C=CCC)CC)\N=C\C
InChIInChI=1S/C25H35N/c1-7-11-13-16-22(26-10-4)20-21(5)23-17-14-15-18-24(23)25(6,9-3)19-12-8-2/h7,10-17,19,24H,1,5,8-9,18,20H2,2-4,6H3/b13-11-,19-12?,22-16+,26-10+
InChIKeyLYXXOYHORZURDX-ORYFXUOBSA-N
XLogP7.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 57.53
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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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine?
The IUPAC name of N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine (CID 166927538) is N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine.
What is the SMILES notation for N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine?
The canonical SMILES for N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine is C=C/C=C\C=C(CC(=C)C1=CC=CCC1C(C)(C=CCC)CC)\N=C\C.
What is the InChIKey of N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine?
The InChIKey is LYXXOYHORZURDX-ORYFXUOBSA-N. The full InChI is InChI=1S/C25H35N/c1-7-11-13-16-22(26-10-4)20-21(5)23-17-14-15-18-24(23)25(6,9-3)19-12-8-2/h7,10-17,19,24H,1,5,8-9,18,20H2,2-4,6H3/b13-11-,19-12?,22-16+,26-10+.
What are the key properties of N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine?
N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine has a molecular weight of 349.56 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6Z)-2-[6-(3-methylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]nona-1,4,6,8-tetraen-4-yl]ethanimine is sourced from PubChem (CID 166927538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).