hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene

C18H24N2O8S2 — CID 10647653

IUPAChydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
SMILESCC1=CC2C=[N+](C)C3C=C(C)C=C4C=[N+](C)C(=C1)C2C43.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C18H22N2.2H2O4S/c1-11-5-13-9-20(4)16-8-12(2)6-14-10-19(3)15(7-11)17(13)18(14)16;2*1-5(2,3)4/h5-10,13,16-18H,1-4H3;2*(H2,1,2,3,4)/q+2;;/p-2
InChIKeyMFGHYSYHRPNQCE-UHFFFAOYSA-L
MW460.53 g/mol
LogP0.40
Rot. Bonds

About hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene

hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene (PubChem CID 10647653) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene.

Molecular Properties

Compound Namehydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
PubChem CID10647653
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Namehydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
SMILESCC1=CC2C=[N+](C)C3C=C(C)C=C4C=[N+](C)C(=C1)C2C43.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C18H22N2.2H2O4S/c1-11-5-13-9-20(4)16-8-12(2)6-14-10-19(3)15(7-11)17(13)18(14)16;2*1-5(2,3)4/h5-10,13,16-18H,1-4H3;2*(H2,1,2,3,4)/q+2;;/p-2
InChIKeyMFGHYSYHRPNQCE-UHFFFAOYSA-L
XLogP0.40
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
CID 10816187
2,6,9,13-Tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
CID 10816772
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate
CID 10526716
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10526717
2,6,9,13-Tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10647654
Hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10663488

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
The IUPAC name of hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene (CID 10647653) is hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene.
What is the SMILES notation for hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
The canonical SMILES for hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene is CC1=CC2C=[N+](C)C3C=C(C)C=C4C=[N+](C)C(=C1)C2C43.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
The InChIKey is MFGHYSYHRPNQCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H22N2.2H2O4S/c1-11-5-13-9-20(4)16-8-12(2)6-14-10-19(3)15(7-11)17(13)18(14)16;2*1-5(2,3)4/h5-10,13,16-18H,1-4H3;2*(H2,1,2,3,4)/q+2;;/p-2.
What are the key properties of hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene has a molecular weight of 460.53 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene is sourced from PubChem (CID 10647653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).