6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate

C28H30N6O12S2 — CID 139176251

About 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate

6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate (PubChem CID 139176251) has the molecular formula C28H30N6O12S2 and a molecular weight of 706.71 g/mol. Its IUPAC name is 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate.

Molecular Properties

• Compound Name: 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate
• PubChem CID: 139176251
• Molecular Formula: C28H30N6O12S2
• Molecular Weight: 706.71 g/mol
• Exact Mass: 706.14
• IUPAC Name: 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate
• SMILES: COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O
• InChI: InChI=1S/C26H22N6O4.2CH4O4S/c33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29;2*1-5-6(2,3)4/h3-8,13-16H,1-2,9-12H2;2*1H3,(H,2,3,4)
• InChIKey: ITMHPVNOTJYUSV-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 246.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.71
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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'}

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate?

The IUPAC name of 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate (CID 139176251) is 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate.

What is the SMILES notation for 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate?

The canonical SMILES for 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate is COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.

What is the InChIKey of 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate?

The InChIKey is ITMHPVNOTJYUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4.2CH4O4S/c33-23-17-3-5-19-22-20(26(36)32(25(19)35)12-2-10-30-14-8-28-16-30)6-4-18(21(17)22)24(34)31(23)11-1-9-29-13-7-27-15-29;2*1-5-6(2,3)4/h3-8,13-16H,1-2,9-12H2;2*1H3,(H,2,3,4).

What are the key properties of 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate?

6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate has a molecular weight of 706.71 g/mol, XLogP of -0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methyl sulfate is sourced from PubChem (CID 139176251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).