2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine

C24H26N6O2S2 — CID 18404205

About 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine

2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine (PubChem CID 18404205) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine.

Molecular Properties

• Compound Name: 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine
• PubChem CID: 18404205
• Molecular Formula: C24H26N6O2S2
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine
• SMILES: Cc1c(SCCSCCn2c([N+](=O)[O-])cnc2C)ccnc1Cc1nc2ccccc2cc1N
• InChI: InChI=1S/C24H26N6O2S2/c1-16-21(14-22-19(25)13-18-5-3-4-6-20(18)28-22)26-8-7-23(16)34-12-11-33-10-9-29-17(2)27-15-24(29)30(31)32/h3-8,13,15H,9-12,14,25H2,1-2H3
• InChIKey: IYTRXABHGPJTPX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?

The IUPAC name of 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine (CID 18404205) is 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine.

What is the SMILES notation for 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?

The canonical SMILES for 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine is Cc1c(SCCSCCn2c([N+](=O)[O-])cnc2C)ccnc1Cc1nc2ccccc2cc1N.

What is the InChIKey of 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?

The InChIKey is IYTRXABHGPJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-16-21(14-22-19(25)13-18-5-3-4-6-20(18)28-22)26-8-7-23(16)34-12-11-33-10-9-29-17(2)27-15-24(29)30(31)32/h3-8,13,15H,9-12,14,25H2,1-2H3.

What are the key properties of 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?

2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine has a molecular weight of 494.65 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine is sourced from PubChem (CID 18404205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).