bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)

C29H62F6N5O4S2+ — CID 158005110

IUPACbis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)
SMILESCCCCCCN(CCCCCC)C(N(CCCCCC)CCCCCC)=[N+](C)C.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H58N3.2CH2F3NO2S/c1-7-11-15-19-23-29(24-20-16-12-8-2)27(28(5)6)30(25-21-17-13-9-3)26-22-18-14-10-4;2*2-1(3,4)8(5,6)7/h7-26H2,1-6H3;2*(H2,5,6,7)/q+1;;
InChIKeyFEESKOXAZUKOOM-UHFFFAOYSA-N
MW722.97 g/mol
LogP7.13
Rot. Bonds20

About bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)

bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide) (PubChem CID 158005110) has the molecular formula C29H62F6N5O4S2+ and a molecular weight of 722.97 g/mol. Its IUPAC name is bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide).

Molecular Properties

Compound Namebis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)
PubChem CID158005110
Molecular FormulaC29H62F6N5O4S2+
Molecular Weight722.97 g/mol
Exact Mass722.41
IUPAC Namebis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)
SMILESCCCCCCN(CCCCCC)C(N(CCCCCC)CCCCCC)=[N+](C)C.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H58N3.2CH2F3NO2S/c1-7-11-15-19-23-29(24-20-16-12-8-2)27(28(5)6)30(25-21-17-13-9-3)26-22-18-14-10-4;2*2-1(3,4)8(5,6)7/h7-26H2,1-6H3;2*(H2,5,6,7)/q+1;;
InChIKeyFEESKOXAZUKOOM-UHFFFAOYSA-N
XLogP7.13
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[dimethylamino-(dioctylamino)methylidene]-dimethylazanium
CID 13127883
octadecan-1-amine;bis(trifluoromethanesulfonamide)
CID 118481612
2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride
CID 164590098
1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858970
butane-1-sulfonamide;trifluoromethanesulfonamide
CID 87836175
tricosane;trifluoromethanesulfonic acid
CID 161255361
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
N,N,N',N'-tetrahexyloxamide
CID 6424911
1-butyl-1-dodecylurea
CID 168918855
2-amino-N,N-dihexylpropanamide
CID 54872127
2-amino-N,N-dihexyl-2-methylpropanamide
CID 61265821
N,N-dipentylethanesulfonamide
CID 3453334

Frequently Asked Questions

What is the IUPAC name of bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)?
The IUPAC name of bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide) (CID 158005110) is bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide).
What is the SMILES notation for bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)?
The canonical SMILES for bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide) is CCCCCCN(CCCCCC)C(N(CCCCCC)CCCCCC)=[N+](C)C.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)?
The InChIKey is FEESKOXAZUKOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N3.2CH2F3NO2S/c1-7-11-15-19-23-29(24-20-16-12-8-2)27(28(5)6)30(25-21-17-13-9-3)26-22-18-14-10-4;2*2-1(3,4)8(5,6)7/h7-26H2,1-6H3;2*(H2,5,6,7)/q+1;;.
What are the key properties of bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)?
bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide) has a molecular weight of 722.97 g/mol, XLogP of 7.13, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide) is sourced from PubChem (CID 158005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).