N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane

C14H33N2+ — CID 176944058

IUPACN,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane
SMILESCC.CNCCC(C)(C)[N+]1(C)CCCCC1
InChIInChI=1S/C12H27N2.C2H6/c1-12(2,8-9-13-3)14(4)10-6-5-7-11-14;1-2/h13H,5-11H2,1-4H3;1-2H3/q+1;
InChIKeyNPVKBLLSZZMGNB-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.03
Rot. Bonds4

About N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane

N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane (PubChem CID 176944058) has the molecular formula C14H33N2+ and a molecular weight of 229.43 g/mol. Its IUPAC name is N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane.

Molecular Properties

Compound NameN,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane
PubChem CID176944058
Molecular FormulaC14H33N2+
Molecular Weight229.43 g/mol
Exact Mass229.26
IUPAC NameN,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane
SMILESCC.CNCCC(C)(C)[N+]1(C)CCCCC1
InChIInChI=1S/C12H27N2.C2H6/c1-12(2,8-9-13-3)14(4)10-6-5-7-11-14;1-2/h13H,5-11H2,1-4H3;1-2H3/q+1;
InChIKeyNPVKBLLSZZMGNB-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethyl-N,3-dimethylpentan-1-amine
CID 156646079
3-N-methylpropane-1,1,1,3-tetramine
CID 174312899
N,3,3,4,4-pentamethylpentan-1-amine
CID 81022686
2-cyclohexyl-N-methylethanamine;ethane
CID 171834156
2-ethyl-N,N',2-trimethylbutane-1,4-diamine
CID 148591488
N,N'-dimethylethane-1,2-diamine;ethane
CID 90689080
cyclohexane;N'-methylethane-1,2-diamine
CID 174878613
N,1-dimethylpiperidin-1-ium-1-amine
CID 123361819
4-ethyl-N,4-dimethylhexan-1-amine
CID 123387563
2,2-dimethyl-4-(methylamino)butanenitrile
CID 65247172
3-cyclopentyl-3,3-difluoro-N-methylpropan-1-amine
CID 105436986
1,1-dimethylpiperidin-1-ium;ethane;uranium
CID 171513680

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane?
The IUPAC name of N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane (CID 176944058) is N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane.
What is the SMILES notation for N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane?
The canonical SMILES for N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane is CC.CNCCC(C)(C)[N+]1(C)CCCCC1.
What is the InChIKey of N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane?
The InChIKey is NPVKBLLSZZMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2.C2H6/c1-12(2,8-9-13-3)14(4)10-6-5-7-11-14;1-2/h13H,5-11H2,1-4H3;1-2H3/q+1;.
What are the key properties of N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane?
N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane has a molecular weight of 229.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)butan-1-amine;ethane is sourced from PubChem (CID 176944058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).