3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium

C21H29NO2 — CID 163153776

IUPAC3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium
SMILESCOC1=C(CC=C(C)CCC=C(C)C)C(C)[NH+]([O-])c2ccccc21
InChIInChI=1S/C21H29NO2/c1-15(2)9-8-10-16(3)13-14-18-17(4)22(23)20-12-7-6-11-19(20)21(18)24-5/h6-7,9,11-13,17,22H,8,10,14H2,1-5H3
InChIKeyOIOVJYGLHUSOPE-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.54
Rot. Bonds6

About 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium

3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium (PubChem CID 163153776) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium
PubChem CID163153776
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium
SMILESCOC1=C(CC=C(C)CCC=C(C)C)C(C)[NH+]([O-])c2ccccc21
InChIInChI=1S/C21H29NO2/c1-15(2)9-8-10-16(3)13-14-18-17(4)22(23)20-12-7-6-11-19(20)21(18)24-5/h6-7,9,11-13,17,22H,8,10,14H2,1-5H3
InChIKeyOIOVJYGLHUSOPE-UHFFFAOYSA-N
XLogP4.54
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium with MolForge

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Related Compounds

3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium
CID 163126117
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
4-methoxy-3-(3-methylbut-2-enyl)-1,2-dihydroquinolin-2-ol
CID 123559795
5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-diol
CID 25201143
N-(3,7-dimethylocta-2,6-dienyl)-2-methoxyaniline
CID 68706568
2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-methoxyphenol
CID 174793032
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium (CID 163153776) is 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium is COC1=C(CC=C(C)CCC=C(C)C)C(C)[NH+]([O-])c2ccccc21.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium?
The InChIKey is OIOVJYGLHUSOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-15(2)9-8-10-16(3)13-14-18-17(4)22(23)20-12-7-6-11-19(20)21(18)24-5/h6-7,9,11-13,17,22H,8,10,14H2,1-5H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium?
3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium has a molecular weight of 327.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium is sourced from PubChem (CID 163153776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).