6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C30H42N6O4 — CID 57386831

About 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 57386831) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• PubChem CID: 57386831
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• SMILES: NCCCCNCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCNCCCCN)C3=O
• InChI: InChI=1S/C30H42N6O4/c31-13-1-3-15-33-17-5-7-19-35-27(37)21-9-11-23-26-24(12-10-22(25(21)26)28(35)38)30(40)36(29(23)39)20-8-6-18-34-16-4-2-14-32/h9-12,33-34H,1-8,13-20,31-32H2
• InChIKey: DAHVGHOMNLKYRL-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 150.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 57386831) is 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is NCCCCNCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCNCCCCN)C3=O.

What is the InChIKey of 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The InChIKey is DAHVGHOMNLKYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4/c31-13-1-3-15-33-17-5-7-19-35-27(37)21-9-11-23-26-24(12-10-22(25(21)26)28(35)38)30(40)36(29(23)39)20-8-6-18-34-16-4-2-14-32/h9-12,33-34H,1-8,13-20,31-32H2.

What are the key properties of 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 550.70 g/mol, XLogP of 2.25, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 57386831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).