N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride

C10H17ClF3N3O2S — CID 14868946

IUPACN-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride
SMILESCc1n(CCCN(C)S(=O)(=O)C(F)(F)F)cc[n+]1C.[Cl-]
InChIInChI=1S/C10H17F3N3O2S.ClH/c1-9-14(2)7-8-16(9)6-4-5-15(3)19(17,18)10(11,12)13;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyDKDKFDBZQABERA-UHFFFAOYSA-M
MW335.78 g/mol
LogP-2.20
Rot. Bonds5

About N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride

N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride (PubChem CID 14868946) has the molecular formula C10H17ClF3N3O2S and a molecular weight of 335.78 g/mol. Its IUPAC name is N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride.

Molecular Properties

Compound NameN-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride
PubChem CID14868946
Molecular FormulaC10H17ClF3N3O2S
Molecular Weight335.78 g/mol
Exact Mass335.07
IUPAC NameN-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride
SMILESCc1n(CCCN(C)S(=O)(=O)C(F)(F)F)cc[n+]1C.[Cl-]
InChIInChI=1S/C10H17F3N3O2S.ClH/c1-9-14(2)7-8-16(9)6-4-5-15(3)19(17,18)10(11,12)13;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyDKDKFDBZQABERA-UHFFFAOYSA-M
XLogP-2.20
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride?
The IUPAC name of N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride (CID 14868946) is N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride.
What is the SMILES notation for N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride?
The canonical SMILES for N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride is Cc1n(CCCN(C)S(=O)(=O)C(F)(F)F)cc[n+]1C.[Cl-].
What is the InChIKey of N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride?
The InChIKey is DKDKFDBZQABERA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17F3N3O2S.ClH/c1-9-14(2)7-8-16(9)6-4-5-15(3)19(17,18)10(11,12)13;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride?
N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride has a molecular weight of 335.78 g/mol, XLogP of -2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride is sourced from PubChem (CID 14868946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).