N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine

C53H58N6 — CID 21057526

About N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine

N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine (PubChem CID 21057526) has the molecular formula C53H58N6 and a molecular weight of 779.09 g/mol. Its IUPAC name is N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine.

Molecular Properties

• Compound Name: N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
• PubChem CID: 21057526
• Molecular Formula: C53H58N6
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.47
• IUPAC Name: N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
• SMILES: CCCCN1c2ccccc2Cc2cc(/C=N/N(CCCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4CCCC)c3ccccc3)c3ccccc3)ccc21
• InChI: InChI=1S/C53H58N6/c1-3-5-33-56-50-27-17-15-21-44(50)39-45-37-42(29-31-51(45)56)40-54-58(46-22-11-9-12-23-46)35-19-7-8-20-36-59(47-24-13-10-14-25-47)55-41-43-30-32-53-49(38-43)48-26-16-18-28-52(48)57(53)34-6-4-2/h9-18,21-32,37-38,40-41H,3-8,19-20,33-36,39H2,1-2H3/b54-40+,55-41+
• InChIKey: YMAXGOGCDHBRKX-VJTFQGSASA-N
• XLogP: 13.38
• TPSA: 39.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.09
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?

The IUPAC name of N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine (CID 21057526) is N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine.

What is the SMILES notation for N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?

The canonical SMILES for N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine is CCCCN1c2ccccc2Cc2cc(/C=N/N(CCCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4CCCC)c3ccccc3)c3ccccc3)ccc21.

What is the InChIKey of N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?

The InChIKey is YMAXGOGCDHBRKX-VJTFQGSASA-N. The full InChI is InChI=1S/C53H58N6/c1-3-5-33-56-50-27-17-15-21-44(50)39-45-37-42(29-31-51(45)56)40-54-58(46-22-11-9-12-23-46)35-19-7-8-20-36-59(47-24-13-10-14-25-47)55-41-43-30-32-53-49(38-43)48-26-16-18-28-52(48)57(53)34-6-4-2/h9-18,21-32,37-38,40-41H,3-8,19-20,33-36,39H2,1-2H3/b54-40+,55-41+.

What are the key properties of N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?

N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine has a molecular weight of 779.09 g/mol, XLogP of 13.38, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine is sourced from PubChem (CID 21057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).