N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine

C36H42Cl2N12O4 — CID 71588238

About N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine (PubChem CID 71588238) has the molecular formula C36H42Cl2N12O4 and a molecular weight of 777.72 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine
• PubChem CID: 71588238
• Molecular Formula: C36H42Cl2N12O4
• Molecular Weight: 777.72 g/mol
• Exact Mass: 776.28
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine
• SMILES: Cc1nc([N+](=O)[O-])cn1CCN(C)CCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCN(C)CCNc1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/2C18H21ClN6O2/c1-13-22-18(25(26)27)12-24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17;1-13-22-12-18(25(26)27)24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17/h2*3-6,11-12H,7-10H2,1-2H3,(H,20,21)
• InChIKey: JOUBCKVMGALKPF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 178.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine (CID 71588238) is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine is Cc1nc([N+](=O)[O-])cn1CCN(C)CCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCN(C)CCNc1ccnc2cc(Cl)ccc12.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?

The InChIKey is JOUBCKVMGALKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21ClN6O2/c1-13-22-18(25(26)27)12-24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17;1-13-22-12-18(25(26)27)24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17/h2*3-6,11-12H,7-10H2,1-2H3,(H,20,21).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine has a molecular weight of 777.72 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 71588238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).