bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate

C36H38N4O4S — CID 3063309

IUPACbis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate
SMILESC1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.C1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C18H19N2.H2O4S/c2*1-2-9-16-13(7-1)15-11-20-10-4-6-12-5-3-8-14(18(12)20)17(15)19-16;1-5(2,3)4/h2*1-4,6-11,13-19H,5H2;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyFZOLWIHLIBEHFF-UHFFFAOYSA-L
MW622.79 g/mol
LogP3.02
Rot. Bonds

About bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate

bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate (PubChem CID 3063309) has the molecular formula C36H38N4O4S and a molecular weight of 622.79 g/mol. Its IUPAC name is bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate.

Molecular Properties

Compound Namebis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate
PubChem CID3063309
Molecular FormulaC36H38N4O4S
Molecular Weight622.79 g/mol
Exact Mass622.26
IUPAC Namebis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate
SMILESC1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.C1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C18H19N2.H2O4S/c2*1-2-9-16-13(7-1)15-11-20-10-4-6-12-5-3-8-14(18(12)20)17(15)19-16;1-5(2,3)4/h2*1-4,6-11,13-19H,5H2;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyFZOLWIHLIBEHFF-UHFFFAOYSA-L
XLogP3.02
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate?
The IUPAC name of bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate (CID 3063309) is bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate.
What is the SMILES notation for bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate?
The canonical SMILES for bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate is C1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.C1=CC2NC3C(C=[N+]4C=CC=C5CC=CC3C54)C2C=C1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate?
The InChIKey is FZOLWIHLIBEHFF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H19N2.H2O4S/c2*1-2-9-16-13(7-1)15-11-20-10-4-6-12-5-3-8-14(18(12)20)17(15)19-16;1-5(2,3)4/h2*1-4,6-11,13-19H,5H2;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate?
bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate has a molecular weight of 622.79 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aza-12-azoniapentacyclo[10.7.1.02,10.04,9.016,20]icosa-5,7,11,13,15,18-hexaene);sulfate is sourced from PubChem (CID 3063309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).