N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C23H24Cl3N7 — CID 72725672

About N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 72725672) has the molecular formula C23H24Cl3N7 and a molecular weight of 504.85 g/mol. Its IUPAC name is N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
• PubChem CID: 72725672
• Molecular Formula: C23H24Cl3N7
• Molecular Weight: 504.85 g/mol
• Exact Mass: 503.12
• IUPAC Name: N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
• SMILES: CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H24Cl3N7/c1-23(2,3)33-22(30-31-32-33)21(14-4-7-17(25)18(26)12-14)29-11-10-28-19-8-9-27-20-13-15(24)5-6-16(19)20/h4-9,12-13,21,29H,10-11H2,1-3H3,(H,27,28)
• InChIKey: ODVZHJQDBJYXGP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.85
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?

The IUPAC name of N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 72725672) is N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

What is the SMILES notation for N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?

The canonical SMILES for N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine is CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?

The InChIKey is ODVZHJQDBJYXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3N7/c1-23(2,3)33-22(30-31-32-33)21(14-4-7-17(25)18(26)12-14)29-11-10-28-19-8-9-27-20-13-15(24)5-6-16(19)20/h4-9,12-13,21,29H,10-11H2,1-3H3,(H,27,28).

What are the key properties of N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?

N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 504.85 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 72725672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).