4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol

C32H37Br2ClN6O6 — CID 159078524

About 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol

4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol (PubChem CID 159078524) has the molecular formula C32H37Br2ClN6O6 and a molecular weight of 796.94 g/mol. Its IUPAC name is 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
• PubChem CID: 159078524
• Molecular Formula: C32H37Br2ClN6O6
• Molecular Weight: 796.94 g/mol
• Exact Mass: 794.08
• IUPAC Name: 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCC(N)CC1.CC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
• InChI: InChI=1S/C16H18BrN3O3.C9H4BrClN2O2.C7H15NO/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-7(9)4-2-6(8)3-5-7/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19);1-4H;6,9H,2-5,8H2,1H3
• InChIKey: KAODICSIIANSHD-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 190.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.94
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol (CID 159078524) is 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(N)CC1.CC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.

What is the InChIKey of 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?

The InChIKey is KAODICSIIANSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3.C9H4BrClN2O2.C7H15NO/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-7(9)4-2-6(8)3-5-7/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19);1-4H;6,9H,2-5,8H2,1H3.

What are the key properties of 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?

4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol has a molecular weight of 796.94 g/mol, XLogP of 8.21, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-methylcyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 159078524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).