1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide

C10H15F6N2O5S2+ — CID 173157563

IUPAC1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide
SMILESCC[N+]1(C)CCCC1C(=O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F6N2O5S2/c1-3-18(2)6-4-5-7(18)8(19)17(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h7H,3-6H2,1-2H3/q+1
InChIKeyGHZMGHVOVNQVOK-UHFFFAOYSA-N
MW421.36 g/mol
LogP1.14
Rot. Bonds4

About 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide

1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 173157563) has the molecular formula C10H15F6N2O5S2+ and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID173157563
Molecular FormulaC10H15F6N2O5S2+
Molecular Weight421.36 g/mol
Exact Mass421.03
IUPAC Name1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide
SMILESCC[N+]1(C)CCCC1C(=O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F6N2O5S2/c1-3-18(2)6-4-5-7(18)8(19)17(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h7H,3-6H2,1-2H3/q+1
InChIKeyGHZMGHVOVNQVOK-UHFFFAOYSA-N
XLogP1.14
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide (CID 173157563) is 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide is CC[N+]1(C)CCCC1C(=O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is GHZMGHVOVNQVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F6N2O5S2/c1-3-18(2)6-4-5-7(18)8(19)17(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h7H,3-6H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide?
1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 421.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-N,N-bis(trifluoromethylsulfonyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 173157563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).