2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid

C25H32Cl2N4O6S — CID 10145064

About 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid

2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid (PubChem CID 10145064) has the molecular formula C25H32Cl2N4O6S and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid.

Molecular Properties

• Compound Name: 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid
• PubChem CID: 10145064
• Molecular Formula: C25H32Cl2N4O6S
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.14
• IUPAC Name: 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid
• SMILES: CC(COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)N(C)C(SN=O)C1CCCCC1.O=[N+]([O-])O
• InChI: InChI=1S/C25H31Cl2N3O3S.HNO3/c1-17(30(2)25(34-29-32)18-9-4-3-5-10-18)16-33-23(31)15-19-11-6-7-14-22(19)28-24-20(26)12-8-13-21(24)27;2-1(3)4/h6-8,11-14,17-18,25,28H,3-5,9-10,15-16H2,1-2H3;(H,2,3,4)
• InChIKey: LDFXFHOZQICHMB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 134.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid?

The IUPAC name of 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid (CID 10145064) is 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid.

What is the SMILES notation for 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid?

The canonical SMILES for 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid is CC(COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)N(C)C(SN=O)C1CCCCC1.O=[N+]([O-])O.

What is the InChIKey of 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid?

The InChIKey is LDFXFHOZQICHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3S.HNO3/c1-17(30(2)25(34-29-32)18-9-4-3-5-10-18)16-33-23(31)15-19-11-6-7-14-22(19)28-24-20(26)12-8-13-21(24)27;2-1(3)4/h6-8,11-14,17-18,25,28H,3-5,9-10,15-16H2,1-2H3;(H,2,3,4).

What are the key properties of 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid?

2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid has a molecular weight of 587.53 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclohexyl(nitrososulfanyl)methyl]-methylamino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;nitric acid is sourced from PubChem (CID 10145064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).