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);tetrachloride;tetrahydrate

C52H56Cl4N12O12 — CID 139176249

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);tetrachloride;tetrahydrate

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);tetrachloride;tetrahydrate (PubChem CID 139176249) has the molecular formula C52H56Cl4N12O12 and a molecular weight of 1182.90 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);tetrachloride;tetrahydrate.

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);tetrachloride;tetrahydrate
• PubChem CID: 139176249
• Molecular Formula: C52H56Cl4N12O12
• Molecular Weight: 1182.90 g/mol
• Exact Mass: 1180.29
• 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);tetrachloride;tetrahydrate
• SMILES: O.O.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.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/2C26H22N6O4.4ClH.4H2O/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;;;;;;;;/h2*3-8,13-16H,1-2,9-12H2;4*1H;4*1H2
• InChIKey: KGSMNBPDLPXVLJ-UHFFFAOYSA-N
• XLogP: -12.40
• TPSA: 354.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1182.90
LogP ≤ 5	-12.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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);tetrachloride;tetrahydrate?

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);tetrachloride;tetrahydrate (CID 139176249) 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);tetrachloride;tetrahydrate.

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);tetrachloride;tetrahydrate?

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);tetrachloride;tetrahydrate is O.O.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.[Cl-].[Cl-].[Cl-].[Cl-].

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);tetrachloride;tetrahydrate?

The InChIKey is KGSMNBPDLPXVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N6O4.4ClH.4H2O/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;;;;;;;;/h2*3-8,13-16H,1-2,9-12H2;4*1H;4*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);tetrachloride;tetrahydrate?

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);tetrachloride;tetrahydrate has a molecular weight of 1182.90 g/mol, XLogP of -12.40, 16 rotatable bonds, 4 hydrogen bond donors, and 8 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);tetrachloride;tetrahydrate is sourced from PubChem (CID 139176249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).