(2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine

C22H31F2N — CID 10545623

IUPAC(2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SMILESCCCC/N=C/C=C(F)/C=C/C=C(F)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H31F2N/c1-5-6-16-25-17-14-20(24)11-7-10-19(23)12-13-21-18(2)9-8-15-22(21,3)4/h7,10-14,17H,5-6,8-9,15-16H2,1-4H3/b11-7+,13-12+,19-10-,20-14-,25-17+
InChIKeyUDCQOEBBOAYAQF-XPQJRZTBSA-N
MW347.49 g/mol
LogP7.20
Rot. Bonds8

About (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine

(2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine (PubChem CID 10545623) has the molecular formula C22H31F2N and a molecular weight of 347.49 g/mol. Its IUPAC name is (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine.

Molecular Properties

Compound Name(2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
PubChem CID10545623
Molecular FormulaC22H31F2N
Molecular Weight347.49 g/mol
Exact Mass347.24
IUPAC Name(2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
SMILESCCCC/N=C/C=C(F)/C=C/C=C(F)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H31F2N/c1-5-6-16-25-17-14-20(24)11-7-10-19(23)12-13-21-18(2)9-8-15-22(21,3)4/h7,10-14,17H,5-6,8-9,15-16H2,1-4H3/b11-7+,13-12+,19-10-,20-14-,25-17+
InChIKeyUDCQOEBBOAYAQF-XPQJRZTBSA-N
XLogP7.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine with MolForge

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Launch Full Analysis

Related Compounds

Retinylidene methylnitrone
CID 6438537
Retinyl-BA
CID 6443214
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 54391338
all-trans-Retinylidene methyl nitrone
CID 6441215
4-Tert-butyl-2-(2,4-difluorocyclohex-2-en-1-yl)-3-methyl-2,3-dihydropyridine
CID 71096378
4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
CID 134299385
(Z)-3-[5-(1,1-difluoroethyl)-5-methylcyclohexen-1-yl]-N-methyldec-2-en-1-imine
CID 134305891
4-[2-(3-fluoro-6,6-dimethylcyclohexa-1,3-dien-1-yl)prop-2-enyl]-4-(2-methylprop-2-enyl)-3,5-dihydro-2H-pyridine
CID 155485480
5-(5-Tert-butyl-3-ethenylcyclohexa-1,5-dien-1-yl)-3-(1,1-difluoroethyl)-2,3-dihydropyridine
CID 170147186
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azanium
CID 91799586
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]azanium
CID 169452168
(2E,4E,6E,8E)-N-butyl-3-tert-butyl-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 14078328

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The IUPAC name of (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine (CID 10545623) is (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine.
What is the SMILES notation for (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The canonical SMILES for (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine is CCCC/N=C/C=C(F)/C=C/C=C(F)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
The InChIKey is UDCQOEBBOAYAQF-XPQJRZTBSA-N. The full InChI is InChI=1S/C22H31F2N/c1-5-6-16-25-17-14-20(24)11-7-10-19(23)12-13-21-18(2)9-8-15-22(21,3)4/h7,10-14,17H,5-6,8-9,15-16H2,1-4H3/b11-7+,13-12+,19-10-,20-14-,25-17+.
What are the key properties of (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine?
(2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine has a molecular weight of 347.49 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z,8E)-N-butyl-3,7-difluoro-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine is sourced from PubChem (CID 10545623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).