(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate

C8H18F3N3O3S — CID 160616399

IUPAC(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[H]/N=C(\N(C)C)[N+](C)(C)CC
InChIInChI=1S/C7H18N3.CHF3O3S/c1-6-10(4,5)7(8)9(2)3;2-1(3,4)8(5,6)7/h8H,6H2,1-5H3;(H,5,6,7)/q+1;/p-1/b8-7+;
InChIKeyRGDMKELMUOLMSM-USRGLUTNSA-M
MW293.31 g/mol
LogP0.63
Rot. Bonds1

About (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate

(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate (PubChem CID 160616399) has the molecular formula C8H18F3N3O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate
PubChem CID160616399
Molecular FormulaC8H18F3N3O3S
Molecular Weight293.31 g/mol
Exact Mass293.10
IUPAC Name(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[H]/N=C(\N(C)C)[N+](C)(C)CC
InChIInChI=1S/C7H18N3.CHF3O3S/c1-6-10(4,5)7(8)9(2)3;2-1(3,4)8(5,6)7/h8H,6H2,1-5H3;(H,5,6,7)/q+1;/p-1/b8-7+;
InChIKeyRGDMKELMUOLMSM-USRGLUTNSA-M
XLogP0.63
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;silicon(4+);trifluoromethanesulfonate
CID 171924337
dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)
CID 139177688
ethylazanyliumylethane; trifluoromethanesulfonate
CID 53431550
triethylphosphanium;trifluoromethanesulfonate
CID 158854651
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
[dibutyl(trifluoromethylsulfonyloxy)stannyl] trifluoromethanesulfonate
CID 102008285
copper;N,N,N',N'-tetrapropylethane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 173220495

Frequently Asked Questions

What is the IUPAC name of (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate (CID 160616399) is (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[H]/N=C(\N(C)C)[N+](C)(C)CC.
What is the InChIKey of (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is RGDMKELMUOLMSM-USRGLUTNSA-M. The full InChI is InChI=1S/C7H18N3.CHF3O3S/c1-6-10(4,5)7(8)9(2)3;2-1(3,4)8(5,6)7/h8H,6H2,1-5H3;(H,5,6,7)/q+1;/p-1/b8-7+;.
What are the key properties of (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate?
(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 293.31 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 160616399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).