3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline

C21H35N — CID 170714930

IUPAC3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline
SMILESC=C1C(C)=C(CCCCCCC(C)C)NC2CC=CC(C)C12
InChIInChI=1S/C21H35N/c1-15(2)11-8-6-7-9-13-19-17(4)18(5)21-16(3)12-10-14-20(21)22-19/h10,12,15-16,20-22H,5-9,11,13-14H2,1-4H3
InChIKeyVGOKHMUXYOPICS-UHFFFAOYSA-N
MW301.52 g/mol
LogP6.00
Rot. Bonds7

About 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline

3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline (PubChem CID 170714930) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline.

Molecular Properties

Compound Name3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline
PubChem CID170714930
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline
SMILESC=C1C(C)=C(CCCCCCC(C)C)NC2CC=CC(C)C12
InChIInChI=1S/C21H35N/c1-15(2)11-8-6-7-9-13-19-17(4)18(5)21-16(3)12-10-14-20(21)22-19/h10,12,15-16,20-22H,5-9,11,13-14H2,1-4H3
InChIKeyVGOKHMUXYOPICS-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline with MolForge

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Related Compounds

1-(9-methyldecyl)-5-methylidenecyclopenta-1,3-diene
CID 123240339
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2-(6-methylheptyl)benzoic acid
CID 23133407
2,6-bis(6-methylheptyl)phenol
CID 14252215
1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene
CID 143814154
N-(5-methylhexyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 115325152
5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole
CID 59827218
2-(5-methylhexyl)benzoic acid
CID 122392323
4-methyl-2-(10-methylundecyl)phenol
CID 19895157
2-methyl-4-(6-methylheptyl)phenol
CID 154140199

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline?
The IUPAC name of 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline (CID 170714930) is 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline.
What is the SMILES notation for 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline?
The canonical SMILES for 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline is C=C1C(C)=C(CCCCCCC(C)C)NC2CC=CC(C)C12.
What is the InChIKey of 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline?
The InChIKey is VGOKHMUXYOPICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-15(2)11-8-6-7-9-13-19-17(4)18(5)21-16(3)12-10-14-20(21)22-19/h10,12,15-16,20-22H,5-9,11,13-14H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline?
3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline has a molecular weight of 301.52 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-methylidene-2-(7-methyloctyl)-4a,5,8,8a-tetrahydro-1H-quinoline is sourced from PubChem (CID 170714930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).