(7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline

C23H39N2+ — CID 11725009

IUPAC(7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
SMILESCC1=[N+]2[C@H](CC3=C4CCCN(C)[C@H]4C[C@@H](C)C3)CCC[C@H]2C[C@H](C)C1
InChIInChI=1S/C23H39N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-17,20-21,23H,5-15H2,1-4H3/q+1/t16-,17+,20+,21+,23+/m1/s1
InChIKeyOQDUBIXUEUDROW-DIEZWCIUSA-N
MW343.58 g/mol
LogP5.02
Rot. Bonds2

About (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline

(7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline (PubChem CID 11725009) has the molecular formula C23H39N2+ and a molecular weight of 343.58 g/mol. Its IUPAC name is (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline.

Molecular Properties

Compound Name(7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
PubChem CID11725009
Molecular FormulaC23H39N2+
Molecular Weight343.58 g/mol
Exact Mass343.31
IUPAC Name(7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
SMILESCC1=[N+]2[C@H](CC3=C4CCCN(C)[C@H]4C[C@@H](C)C3)CCC[C@H]2C[C@H](C)C1
InChIInChI=1S/C23H39N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-17,20-21,23H,5-15H2,1-4H3/q+1/t16-,17+,20+,21+,23+/m1/s1
InChIKeyOQDUBIXUEUDROW-DIEZWCIUSA-N
XLogP5.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline with MolForge

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Related Compounds

(7S,8aS)-5-[[(4S,6S,8R,9aS)-6,8-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
CID 9974815
(7R,8aR)-5-[[(4R,6R,8S,9aR)-6,8-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
CID 11727655
5-[(6,8-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
CID 73075474
5-Hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54325839
2-(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl)-3,4,5,6,7,8-hexahydroquinoline
CID 24869203
5-[(6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl)methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
CID 73074487
(7S,8aS)-5-[[(4S,8R,9aS)-6,8-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline
CID 163117787

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline?
The IUPAC name of (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline (CID 11725009) is (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline.
What is the SMILES notation for (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline?
The canonical SMILES for (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline is CC1=[N+]2[C@H](CC3=C4CCCN(C)[C@H]4C[C@@H](C)C3)CCC[C@H]2C[C@H](C)C1.
What is the InChIKey of (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline?
The InChIKey is OQDUBIXUEUDROW-DIEZWCIUSA-N. The full InChI is InChI=1S/C23H39N2/c1-16-11-18(3)25-20(13-16)7-5-8-21(25)15-19-12-17(2)14-23-22(19)9-6-10-24(23)4/h16-17,20-21,23H,5-15H2,1-4H3/q+1/t16-,17+,20+,21+,23+/m1/s1.
What are the key properties of (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline?
(7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline has a molecular weight of 343.58 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-5-[[(4S,8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium-4-yl]methyl]-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinoline is sourced from PubChem (CID 11725009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).