2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C19H37N — CID 85289021

IUPAC2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCCCCCC1CCC2C(CCCCC)CCCC2N1
InChIInChI=1S/C19H37N/c1-3-5-7-10-16-11-9-13-19-18(16)15-14-17(20-19)12-8-6-4-2/h16-20H,3-15H2,1-2H3
InChIKeyCJSYBWABORNZIX-UHFFFAOYSA-N
MW279.51 g/mol
LogP5.68
Rot. Bonds8

About 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 85289021) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID85289021
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCCCCCC1CCC2C(CCCCC)CCCC2N1
InChIInChI=1S/C19H37N/c1-3-5-7-10-16-11-9-13-19-18(16)15-14-17(20-19)12-8-6-4-2/h16-20H,3-15H2,1-2H3
InChIKeyCJSYBWABORNZIX-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778471
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
(4aR,5S,8aS)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 11368080
(2S,6R)-2-butyl-6-hexylpiperidine
CID 139750067
(2R,5R)-2-pentyl-5-propylpyrrolidine
CID 10846548
1,2-diheptylcyclopentane
CID 102061720
1-octyl-2-pentylcyclopentane
CID 170668279
1-heptyl-2-pentylcyclopentane
CID 102061725
(2R,4aS,5R,8aS)-5-methyl-2-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;hydrochloride
CID 56935634
(2S,5S)-2-ethyl-5-pentylpyrrolidine
CID 71392396

Frequently Asked Questions

What is the IUPAC name of 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 85289021) is 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is CCCCCC1CCC2C(CCCCC)CCCC2N1.
What is the InChIKey of 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is CJSYBWABORNZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N/c1-3-5-7-10-16-11-9-13-19-18(16)15-14-17(20-19)12-8-6-4-2/h16-20H,3-15H2,1-2H3.
What are the key properties of 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 279.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 85289021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).