4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium

C22H32N+ — CID 170600539

IUPAC4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium
SMILESC=C/C=C(\C=C/C)C1(c2cc[n+](C)cc2)CC(C)CC(C)(C)C1
InChIInChI=1S/C22H32N/c1-7-9-19(10-8-2)22(20-11-13-23(6)14-12-20)16-18(3)15-21(4,5)17-22/h7-14,18H,1,15-17H2,2-6H3/q+1/b10-8-,19-9+
InChIKeyBEUCWRLKVSVITH-NVRFOIDBSA-N
MW310.51 g/mol
LogP5.28
Rot. Bonds4

About 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium

4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium (PubChem CID 170600539) has the molecular formula C22H32N+ and a molecular weight of 310.51 g/mol. Its IUPAC name is 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium
PubChem CID170600539
Molecular FormulaC22H32N+
Molecular Weight310.51 g/mol
Exact Mass310.25
IUPAC Name4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium
SMILESC=C/C=C(\C=C/C)C1(c2cc[n+](C)cc2)CC(C)CC(C)(C)C1
InChIInChI=1S/C22H32N/c1-7-9-19(10-8-2)22(20-11-13-23(6)14-12-20)16-18(3)15-21(4,5)17-22/h7-14,18H,1,15-17H2,2-6H3/q+1/b10-8-,19-9+
InChIKeyBEUCWRLKVSVITH-NVRFOIDBSA-N
XLogP5.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane
CID 142256914
1-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,3-dimethyl-2-[(Z)-prop-1-enyl]cyclopentene
CID 145407369
(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol
CID 155380161
1-ethenyl-1,3,3,5-tetramethylcyclohexane
CID 20692079
4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
CID 14833076
1-methoxy-4-(1,3,3,5-tetramethylcyclohexyl)benzene
CID 20692114
methane;(3,3,5-trimethyl-1-phenylcyclohexyl)benzene
CID 173358944
1,1,3,5-tetramethyl-3-prop-2-enylcyclohexane
CID 149337768
2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol
CID 121336025
[4-[5-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-2,3-dihydropyrrol-4-yl]phenyl] trifluoromethanesulfonate
CID 145405331
(5R)-1,1-difluoro-3,3,5-trimethylcyclohexane
CID 124582887
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 143443266

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium (CID 170600539) is 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium is C=C/C=C(\C=C/C)C1(c2cc[n+](C)cc2)CC(C)CC(C)(C)C1.
What is the InChIKey of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium?
The InChIKey is BEUCWRLKVSVITH-NVRFOIDBSA-N. The full InChI is InChI=1S/C22H32N/c1-7-9-19(10-8-2)22(20-11-13-23(6)14-12-20)16-18(3)15-21(4,5)17-22/h7-14,18H,1,15-17H2,2-6H3/q+1/b10-8-,19-9+.
What are the key properties of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium?
4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium has a molecular weight of 310.51 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 170600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).