9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane

C24H40N3+ — CID 174313926

IUPAC9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(N2CCC3(CCN(CC4CC[N+](C)(C)CC4)CC3)CC2)cc1
InChIInChI=1S/C24H40N3/c1-21-4-6-23(7-5-21)26-16-12-24(13-17-26)10-14-25(15-11-24)20-22-8-18-27(2,3)19-9-22/h4-7,22H,8-20H2,1-3H3/q+1
InChIKeyGWSUDFWVBUPYLO-UHFFFAOYSA-N
MW370.61 g/mol
LogP4.16
Rot. Bonds3

About 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane

9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 174313926) has the molecular formula C24H40N3+ and a molecular weight of 370.61 g/mol. Its IUPAC name is 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
PubChem CID174313926
Molecular FormulaC24H40N3+
Molecular Weight370.61 g/mol
Exact Mass370.32
IUPAC Name9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(N2CCC3(CCN(CC4CC[N+](C)(C)CC4)CC3)CC2)cc1
InChIInChI=1S/C24H40N3/c1-21-4-6-23(7-5-21)26-16-12-24(13-17-26)10-14-25(15-11-24)20-22-8-18-27(2,3)19-9-22/h4-7,22H,8-20H2,1-3H3/q+1
InChIKeyGWSUDFWVBUPYLO-UHFFFAOYSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane with MolForge

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

Launch Full Analysis

Related Compounds

9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 171429413
2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
CID 171069524
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 171429485
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
4,4-difluoro-1-(4-methylphenyl)piperidine;ethane
CID 145061539
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane
CID 171429536
1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
CID 138383037
6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
CID 171429559
1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium
CID 59343298

Frequently Asked Questions

What is the IUPAC name of 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane (CID 174313926) is 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane is Cc1ccc(N2CCC3(CCN(CC4CC[N+](C)(C)CC4)CC3)CC2)cc1.
What is the InChIKey of 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is GWSUDFWVBUPYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N3/c1-21-4-6-23(7-5-21)26-16-12-24(13-17-26)10-14-25(15-11-24)20-22-8-18-27(2,3)19-9-22/h4-7,22H,8-20H2,1-3H3/q+1.
What are the key properties of 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 370.61 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 174313926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).