1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide

C12H25F3N2O4S2 — CID 157458632

IUPAC1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCCC[N+]1(C)CCCCC1C.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H22N.C2H3F3NO4S2/c1-4-8-11(3)9-6-5-7-10(11)2;1-11(7,8)6-12(9,10)2(3,4)5/h10H,4-9H2,1-3H3;1H3/q+1;-1
InChIKeyBTQUWXMPAVMWJW-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.58
Rot. Bonds4

About 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide

1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide (PubChem CID 157458632) has the molecular formula C12H25F3N2O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide
PubChem CID157458632
Molecular FormulaC12H25F3N2O4S2
Molecular Weight382.47 g/mol
Exact Mass382.12
IUPAC Name1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCCC[N+]1(C)CCCCC1C.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H22N.C2H3F3NO4S2/c1-4-8-11(3)9-6-5-7-10(11)2;1-11(7,8)6-12(9,10)2(3,4)5/h10H,4-9H2,1-3H3;1H3/q+1;-1
InChIKeyBTQUWXMPAVMWJW-UHFFFAOYSA-N
XLogP2.58
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
CID 175985522
CID 175985522
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
bis(trifluoromethylsulfonyl)azanide;1,1-dimethylpyrrolidin-1-ium
CID 141312811
5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)
CID 159740168
1-butyl-1,2-dimethylpyrrolidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 161031580
bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium
CID 54613092
bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane
CID 175701813
bis(trifluoromethylsulfonyl)azanide;tetrapropylazanium
CID 141376230
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide (CID 157458632) is 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide is CCC[N+]1(C)CCCCC1C.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The InChIKey is BTQUWXMPAVMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N.C2H3F3NO4S2/c1-4-8-11(3)9-6-5-7-10(11)2;1-11(7,8)6-12(9,10)2(3,4)5/h10H,4-9H2,1-3H3;1H3/q+1;-1.
What are the key properties of 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide has a molecular weight of 382.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 157458632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).