2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline

C19H31N2+ — CID 24869202

IUPAC2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline
SMILESC[NH+]1CC(C2=NC3=C(CCCC3)CC2)CC2CCCCC21
InChIInChI=1S/C19H30N2/c1-21-13-16(12-15-7-3-5-9-19(15)21)18-11-10-14-6-2-4-8-17(14)20-18/h15-16,19H,2-13H2,1H3/p+1
InChIKeyPYRAOELTEKIZCV-UHFFFAOYSA-O
MW287.47 g/mol
LogP3.14
Rot. Bonds1

About 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline

2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline (PubChem CID 24869202) has the molecular formula C19H31N2+ and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline.

Molecular Properties

Compound Name2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline
PubChem CID24869202
Molecular FormulaC19H31N2+
Molecular Weight287.47 g/mol
Exact Mass287.25
IUPAC Name2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline
SMILESC[NH+]1CC(C2=NC3=C(CCCC3)CC2)CC2CCCCC21
InChIInChI=1S/C19H30N2/c1-21-13-16(12-15-7-3-5-9-19(15)21)18-11-10-14-6-2-4-8-17(14)20-18/h15-16,19H,2-13H2,1H3/p+1
InChIKeyPYRAOELTEKIZCV-UHFFFAOYSA-O
XLogP3.14
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline?
The IUPAC name of 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline (CID 24869202) is 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline.
What is the SMILES notation for 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline?
The canonical SMILES for 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline is C[NH+]1CC(C2=NC3=C(CCCC3)CC2)CC2CCCCC21.
What is the InChIKey of 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline?
The InChIKey is PYRAOELTEKIZCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2/c1-21-13-16(12-15-7-3-5-9-19(15)21)18-11-10-14-6-2-4-8-17(14)20-18/h15-16,19H,2-13H2,1H3/p+1.
What are the key properties of 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline?
2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline has a molecular weight of 287.47 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl)-3,4,5,6,7,8-hexahydroquinoline is sourced from PubChem (CID 24869202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).