hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene

C15H16N2O4S — CID 10663488

IUPAChydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
SMILESC[N+]1=CC2C=CC=C3N=CC4=CC=CC1C4C32.O=S(=O)([O-])O
InChIInChI=1S/C15H15N2.H2O4S/c1-17-9-11-5-2-6-12-14(11)15-10(8-16-12)4-3-7-13(15)17;1-5(2,3)4/h2-9,11,13-15H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyXAPYORMEIRHSNM-UHFFFAOYSA-M
MW320.37 g/mol
LogP0.97
Rot. Bonds

About hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene

hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene (PubChem CID 10663488) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene.

Molecular Properties

Compound Namehydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
PubChem CID10663488
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namehydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
SMILESC[N+]1=CC2C=CC=C3N=CC4=CC=CC1C4C32.O=S(=O)([O-])O
InChIInChI=1S/C15H15N2.H2O4S/c1-17-9-11-5-2-6-12-14(11)15-10(8-16-12)4-3-7-13(15)17;1-5(2,3)4/h2-9,11,13-15H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyXAPYORMEIRHSNM-UHFFFAOYSA-M
XLogP0.97
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
The IUPAC name of 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) is hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene.
What is the SMILES notation for hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
The canonical SMILES for hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene is C[N+]1=CC2C=CC=C3N=CC4=CC=CC1C4C32.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
The InChIKey is XAPYORMEIRHSNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N2.H2O4S/c1-17-9-11-5-2-6-12-14(11)15-10(8-16-12)4-3-7-13(15)17;1-5(2,3)4/h2-9,11,13-15H,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene?
hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene has a molecular weight of 320.37 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene is sourced from PubChem (CID 10663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).