N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride

C44H60Cl2N8 — CID 45261740

About N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride

N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride (PubChem CID 45261740) has the molecular formula C44H60Cl2N8 and a molecular weight of 771.93 g/mol. Its IUPAC name is N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
• PubChem CID: 45261740
• Molecular Formula: C44H60Cl2N8
• Molecular Weight: 771.93 g/mol
• Exact Mass: 770.43
• IUPAC Name: N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
• SMILES: Cl.Cl.NCCCN(CCCCNc1c2ccccc2nc2ccccc12)CCCCN(CCCN)CCCCNc1c2ccccc2nc2ccccc12
• InChI: InChI=1S/C44H58N8.2ClH/c45-25-15-33-51(29-11-9-27-47-43-35-17-1-5-21-39(35)49-40-22-6-2-18-36(40)43)31-13-14-32-52(34-16-26-46)30-12-10-28-48-44-37-19-3-7-23-41(37)50-42-24-8-4-20-38(42)44;;/h1-8,17-24H,9-16,25-34,45-46H2,(H,47,49)(H,48,50);2*1H
• InChIKey: JGOIUYSZYBQLHP-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 108.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.93
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride?

The IUPAC name of N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride (CID 45261740) is N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride.

What is the SMILES notation for N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride?

The canonical SMILES for N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride is Cl.Cl.NCCCN(CCCCNc1c2ccccc2nc2ccccc12)CCCCN(CCCN)CCCCNc1c2ccccc2nc2ccccc12.

What is the InChIKey of N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride?

The InChIKey is JGOIUYSZYBQLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N8.2ClH/c45-25-15-33-51(29-11-9-27-47-43-35-17-1-5-21-39(35)49-40-22-6-2-18-36(40)43)31-13-14-32-52(34-16-26-46)30-12-10-28-48-44-37-19-3-7-23-41(37)50-42-24-8-4-20-38(42)44;;/h1-8,17-24H,9-16,25-34,45-46H2,(H,47,49)(H,48,50);2*1H.

What are the key properties of N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride?

N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride has a molecular weight of 771.93 g/mol, XLogP of 9.10, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 45261740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).