bis(1,1,4-trimethylpiperidin-1-ium);carbonate

C17H36N2O3 — CID 141451796

IUPACbis(1,1,4-trimethylpiperidin-1-ium);carbonate
SMILESCC1CC[N+](C)(C)CC1.CC1CC[N+](C)(C)CC1.O=C([O-])[O-]
InChIInChI=1S/2C8H18N.CH2O3/c2*1-8-4-6-9(2,3)7-5-8;2-1(3)4/h2*8H,4-7H2,1-3H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyZZCLHXIIOBRBIU-UHFFFAOYSA-L
MW316.49 g/mol
LogP0.54
Rot. Bonds

About bis(1,1,4-trimethylpiperidin-1-ium);carbonate

bis(1,1,4-trimethylpiperidin-1-ium);carbonate (PubChem CID 141451796) has the molecular formula C17H36N2O3 and a molecular weight of 316.49 g/mol. Its IUPAC name is bis(1,1,4-trimethylpiperidin-1-ium);carbonate.

Molecular Properties

Compound Namebis(1,1,4-trimethylpiperidin-1-ium);carbonate
PubChem CID141451796
Molecular FormulaC17H36N2O3
Molecular Weight316.49 g/mol
Exact Mass316.27
IUPAC Namebis(1,1,4-trimethylpiperidin-1-ium);carbonate
SMILESCC1CC[N+](C)(C)CC1.CC1CC[N+](C)(C)CC1.O=C([O-])[O-]
InChIInChI=1S/2C8H18N.CH2O3/c2*1-8-4-6-9(2,3)7-5-8;2-1(3)4/h2*8H,4-7H2,1-3H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyZZCLHXIIOBRBIU-UHFFFAOYSA-L
XLogP0.54
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis(1,1-dimethylpiperidin-1-ium);carbonate
CID 69754560
Ethane;1-methyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 90926152
Bis(1-ethyl-1-methylpiperidin-1-ium);carbonate
CID 141370137
N,N-dimethylformamide;ethane;1-ethyl-4-(2-piperidin-1-ylethyl)piperidine
CID 142390567
Ethane;1-methyl-4-(2-piperidin-1-ylethyl)piperidine
CID 143122946
Bis(1,4-dimethylpiperidine);ethane
CID 143376353
1,4-Dimethylpiperidine;formaldehyde;1-hexylpiperidine
CID 143422571
1,4-Dimethylpiperidine;ethane;1-ethyl-4-methylpiperidine
CID 144022531
Ethane;1-ethyl-4-methylpiperidine;1-ethylpiperidine
CID 145535674
Bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate
CID 153381260
1-(3-Methylbutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 153596762
Bis(1,1,3,5-tetramethylpiperidin-1-ium);carbonate
CID 156635641

Frequently Asked Questions

What is the IUPAC name of bis(1,1,4-trimethylpiperidin-1-ium);carbonate?
The IUPAC name of bis(1,1,4-trimethylpiperidin-1-ium);carbonate (CID 141451796) is bis(1,1,4-trimethylpiperidin-1-ium);carbonate.
What is the SMILES notation for bis(1,1,4-trimethylpiperidin-1-ium);carbonate?
The canonical SMILES for bis(1,1,4-trimethylpiperidin-1-ium);carbonate is CC1CC[N+](C)(C)CC1.CC1CC[N+](C)(C)CC1.O=C([O-])[O-].
What is the InChIKey of bis(1,1,4-trimethylpiperidin-1-ium);carbonate?
The InChIKey is ZZCLHXIIOBRBIU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18N.CH2O3/c2*1-8-4-6-9(2,3)7-5-8;2-1(3)4/h2*8H,4-7H2,1-3H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1,1,4-trimethylpiperidin-1-ium);carbonate?
bis(1,1,4-trimethylpiperidin-1-ium);carbonate has a molecular weight of 316.49 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,4-trimethylpiperidin-1-ium);carbonate is sourced from PubChem (CID 141451796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).