bis(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);hydrogen phosphate;dihydrate

C52H54N12O18P2 — CID 139176253

About bis(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);hydrogen phosphate;dihydrate

bis(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);hydrogen phosphate;dihydrate (PubChem CID 139176253) has the molecular formula C52H54N12O18P2 and a molecular weight of 1197.02 g/mol. Its IUPAC name is bis(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);hydrogen phosphate;dihydrate.

Molecular Properties

• Compound Name: bis(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);hydrogen phosphate;dihydrate
• PubChem CID: 139176253
• Molecular Formula: C52H54N12O18P2
• Molecular Weight: 1197.02 g/mol
• Exact Mass: 1196.32
• IUPAC Name: bis(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);hydrogen phosphate;dihydrate
• SMILES: O.O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=P([O-])([O-])O.O=P([O-])([O-])O
• InChI: InChI=1S/2C26H22N6O4.2H3O4P.2H2O/c2*33-23-17-3-5-19-22-20(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(2,3)4;;/h2*3-8,13-16H,1-2,9-12H2;2*(H3,1,2,3,4);2*1H2
• InChIKey: KNYCPKAPHWWZSH-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 458.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.02
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(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);hydrogen phosphate;dihydrate?

The IUPAC name of bis(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);hydrogen phosphate;dihydrate (CID 139176253) is bis(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);hydrogen phosphate;dihydrate.

What is the SMILES notation for bis(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);hydrogen phosphate;dihydrate?

The canonical SMILES for bis(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);hydrogen phosphate;dihydrate is O.O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCC[n+]1cc[nH]c1)C(=O)N(CCC[n+]1cc[nH]c1)C3=O.O=P([O-])([O-])O.O=P([O-])([O-])O.

What is the InChIKey of bis(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);hydrogen phosphate;dihydrate?

The InChIKey is KNYCPKAPHWWZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N6O4.2H3O4P.2H2O/c2*33-23-17-3-5-19-22-20(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(2,3)4;;/h2*3-8,13-16H,1-2,9-12H2;2*(H3,1,2,3,4);2*1H2.

What are the key properties of bis(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);hydrogen phosphate;dihydrate?

bis(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);hydrogen phosphate;dihydrate has a molecular weight of 1197.02 g/mol, XLogP of -3.15, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);hydrogen phosphate;dihydrate is sourced from PubChem (CID 139176253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).