bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate

C32H58N2O4+2 — CID 10485428

IUPACbis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
SMILESC[N+]12CCCCC1C(COC(=O)CCCCCCCCC(=O)OCC1CCC[N+]3(C)CCCCC13)CCC2
InChIInChI=1S/C32H58N2O4/c1-33-21-11-9-17-29(33)27(15-13-23-33)25-37-31(35)19-7-5-3-4-6-8-20-32(36)38-26-28-16-14-24-34(2)22-12-10-18-30(28)34/h27-30H,3-26H2,1-2H3/q+2
InChIKeyMWEJGTDGJFIKJL-UHFFFAOYSA-N
MW534.83 g/mol
LogP6.01
Rot. Bonds13

About bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate

bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate (PubChem CID 10485428) has the molecular formula C32H58N2O4+2 and a molecular weight of 534.83 g/mol. Its IUPAC name is bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate.

Molecular Properties

Compound Namebis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
PubChem CID10485428
Molecular FormulaC32H58N2O4+2
Molecular Weight534.83 g/mol
Exact Mass534.44
IUPAC Namebis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
SMILESC[N+]12CCCCC1C(COC(=O)CCCCCCCCC(=O)OCC1CCC[N+]3(C)CCCCC13)CCC2
InChIInChI=1S/C32H58N2O4/c1-33-21-11-9-17-29(33)27(15-13-23-33)25-37-31(35)19-7-5-3-4-6-8-20-32(36)38-26-28-16-14-24-34(2)22-12-10-18-30(28)34/h27-30H,3-26H2,1-2H3/q+2
InChIKeyMWEJGTDGJFIKJL-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate?
The IUPAC name of bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate (CID 10485428) is bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate.
What is the SMILES notation for bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate?
The canonical SMILES for bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate is C[N+]12CCCCC1C(COC(=O)CCCCCCCCC(=O)OCC1CCC[N+]3(C)CCCCC13)CCC2.
What is the InChIKey of bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate?
The InChIKey is MWEJGTDGJFIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O4/c1-33-21-11-9-17-29(33)27(15-13-23-33)25-37-31(35)19-7-5-3-4-6-8-20-32(36)38-26-28-16-14-24-34(2)22-12-10-18-30(28)34/h27-30H,3-26H2,1-2H3/q+2.
What are the key properties of bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate?
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate has a molecular weight of 534.83 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate is sourced from PubChem (CID 10485428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).