1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium

C17H36N2+2 — CID 163343251

IUPAC1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
SMILESC[N+]1(C)CCC(CCCC[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C17H36N2/c1-18(2)15-10-17(11-16-18)9-5-8-14-19(3)12-6-4-7-13-19/h17H,4-16H2,1-3H3/q+2
InChIKeySSRVVZKCYQGOCN-UHFFFAOYSA-N
MW268.49 g/mol
LogP3.27
Rot. Bonds5

About 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium

1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium (PubChem CID 163343251) has the molecular formula C17H36N2+2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
PubChem CID163343251
Molecular FormulaC17H36N2+2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
SMILESC[N+]1(C)CCC(CCCC[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C17H36N2/c1-18(2)15-10-17(11-16-18)9-5-8-14-19(3)12-6-4-7-13-19/h17H,4-16H2,1-3H3/q+2
InChIKeySSRVVZKCYQGOCN-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium
CID 89441858
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
CID 118937449
2-cyclohexyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]acetamide
CID 58599059
4-cyclopentylbutylcyclohexane
CID 144547696

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
The IUPAC name of 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium (CID 163343251) is 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium is C[N+]1(C)CCC(CCCC[N+]2(C)CCCCC2)CC1.
What is the InChIKey of 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
The InChIKey is SSRVVZKCYQGOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-18(2)15-10-17(11-16-18)9-5-8-14-19(3)12-6-4-7-13-19/h17H,4-16H2,1-3H3/q+2.
What are the key properties of 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium has a molecular weight of 268.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium is sourced from PubChem (CID 163343251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).