3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide

C30H42Br2N4O4 — CID 170900600

About 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide

3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide (PubChem CID 170900600) has the molecular formula C30H42Br2N4O4 and a molecular weight of 682.50 g/mol. Its IUPAC name is 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide.

Molecular Properties

• Compound Name: 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide
• PubChem CID: 170900600
• Molecular Formula: C30H42Br2N4O4
• Molecular Weight: 682.50 g/mol
• Exact Mass: 680.16
• IUPAC Name: 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide
• SMILES: CCC[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)CCC)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C30H42N4O4.2BrH/c1-7-17-33(3,4)19-9-15-31-27(35)21-11-13-23-26-24(14-12-22(25(21)26)28(31)36)30(38)32(29(23)37)16-10-20-34(5,6)18-8-2;;/h11-14H,7-10,15-20H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: WZBPZVVQBOCEAF-UHFFFAOYSA-L
• XLogP: -2.21
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.50
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide?

The IUPAC name of 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide (CID 170900600) is 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide.

What is the SMILES notation for 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide?

The canonical SMILES for 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide is CCC[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)CCC)C3=O.[Br-].[Br-].

What is the InChIKey of 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide?

The InChIKey is WZBPZVVQBOCEAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N4O4.2BrH/c1-7-17-33(3,4)19-9-15-31-27(35)21-11-13-23-26-24(14-12-22(25(21)26)28(31)36)30(38)32(29(23)37)16-10-20-34(5,6)18-8-2;;/h11-14H,7-10,15-20H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide?

3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide has a molecular weight of 682.50 g/mol, XLogP of -2.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide is sourced from PubChem (CID 170900600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).