dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)

C28H56F12N16O16S4Zn2 — CID 139177688

IUPACdizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[Zn+2].[Zn+2]
InChIInChI=1S/4C6H14N4O.4CHF3O3S.2Zn/c4*1-4-5(7)9-11-6(8)10(2)3;4*2-1(3,4)8(5,6)7;;/h4*8H,4H2,1-3H3,(H2,7,9);4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b4*8-6+;;;;;;
InChIKeyAQJVWCQXQPLPFU-OPQASZHESA-J
MW1359.88 g/mol
LogP0.93
Rot. Bonds8

About dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)

dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate) (PubChem CID 139177688) has the molecular formula C28H56F12N16O16S4Zn2 and a molecular weight of 1359.88 g/mol. Its IUPAC name is dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)
PubChem CID139177688
Molecular FormulaC28H56F12N16O16S4Zn2
Molecular Weight1359.88 g/mol
Exact Mass1356.13
IUPAC Namedizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[Zn+2].[Zn+2]
InChIInChI=1S/4C6H14N4O.4CHF3O3S.2Zn/c4*1-4-5(7)9-11-6(8)10(2)3;4*2-1(3,4)8(5,6)7;;/h4*8H,4H2,1-3H3,(H2,7,9);4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b4*8-6+;;;;;;
InChIKeyAQJVWCQXQPLPFU-OPQASZHESA-J
XLogP0.93
TPSA527.60 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.88
LogP ≤ 50.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(N,N-dimethylcarbamimidoyl)-ethyl-dimethylazanium;trifluoromethanesulfonate
CID 160616399
bis([(E)-1-aminoethylideneamino] N,N-dimethylcarbamimidate);nitromethane;bis(platinum(2+));tetrachloride
CID 139137334
N,N-dimethylmethanamine;silicon(4+);trifluoromethanesulfonate
CID 171924337
triethylphosphanium;trifluoromethanesulfonate
CID 158854651
ethylazanyliumylethane; trifluoromethanesulfonate
CID 53431550
sodium;ethyl carbamimidate;hydrogen sulfate
CID 23671747
(propan-2-ylideneamino) N,N-diethylcarbamimidate
CID 12997851
ethyl carbamimidate;hydrogen sulfate;hydron
CID 173067912
CID 170997250
CID 170997250
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
dilithium;hydride;trifluoromethanesulfonate
CID 173362891

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate) (CID 139177688) is dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[H]/N=C(/O/N=C(/N)CC)N(C)C.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)?
The InChIKey is AQJVWCQXQPLPFU-OPQASZHESA-J. The full InChI is InChI=1S/4C6H14N4O.4CHF3O3S.2Zn/c4*1-4-5(7)9-11-6(8)10(2)3;4*2-1(3,4)8(5,6)7;;/h4*8H,4H2,1-3H3,(H2,7,9);4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4/b4*8-6+;;;;;;.
What are the key properties of dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate)?
dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1359.88 g/mol, XLogP of 0.93, 8 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis([(Z)-1-aminopropylideneamino] N,N-dimethylcarbamimidate);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139177688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).