3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium

C25H33NO2 — CID 163126117

IUPAC3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium
SMILESCC(C)=CCCC(C)=CCCC1(C)C=CC2=C(O1)C(C)[NH+]([O-])c1ccccc12
InChIInChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-16-25(5)17-15-22-21-13-6-7-14-23(21)26(27)20(4)24(22)28-25/h6-7,10,12-15,17,20,26H,8-9,11,16H2,1-5H3
InChIKeyDJCXCGHDKAWMAN-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.63
Rot. Bonds6

About 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium

3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium (PubChem CID 163126117) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium.

Molecular Properties

Compound Name3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium
PubChem CID163126117
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium
SMILESCC(C)=CCCC(C)=CCCC1(C)C=CC2=C(O1)C(C)[NH+]([O-])c1ccccc12
InChIInChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-16-25(5)17-15-22-21-13-6-7-14-23(21)26(27)20(4)24(22)28-25/h6-7,10,12-15,17,20,26H,8-9,11,16H2,1-5H3
InChIKeyDJCXCGHDKAWMAN-UHFFFAOYSA-N
XLogP5.63
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(4,8-dimethylnona-3,7-dienyl)-6-hydroxy-2,5-dimethyl-5H-pyrano[3,2-c]quinoline
CID 163150511
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
3-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-2-methyl-1-oxido-1,2-dihydroquinolin-1-ium
CID 163153776
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[g]chromene-5,10-dione
CID 162973482
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxole
CID 141403807
(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
(2R)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
CID 34179334
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021396

Frequently Asked Questions

What is the IUPAC name of 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium?
The IUPAC name of 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium (CID 163126117) is 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium.
What is the SMILES notation for 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium?
The canonical SMILES for 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium is CC(C)=CCCC(C)=CCCC1(C)C=CC2=C(O1)C(C)[NH+]([O-])c1ccccc12.
What is the InChIKey of 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium?
The InChIKey is DJCXCGHDKAWMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-16-25(5)17-15-22-21-13-6-7-14-23(21)26(27)20(4)24(22)28-25/h6-7,10,12-15,17,20,26H,8-9,11,16H2,1-5H3.
What are the key properties of 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium?
3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium has a molecular weight of 379.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium is sourced from PubChem (CID 163126117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).