[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

C74H88BrCl2N6O7+3 — CID 159502297

About [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 159502297) has the molecular formula C74H88BrCl2N6O7+3 and a molecular weight of 1324.36 g/mol. Its IUPAC name is [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

• Compound Name: [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
• PubChem CID: 159502297
• Molecular Formula: C74H88BrCl2N6O7+3
• Molecular Weight: 1324.36 g/mol
• Exact Mass: 1321.53
• IUPAC Name: [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
• SMILES: C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)cc1)C1CCCCC1.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1)C1CCCCC1.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1)C1CCOCC1
• InChI: InChI=1S/C25H29BrN2O2.C25H29ClN2O2.C24H27ClN2O3/c2*1-28(2,23-6-4-3-5-7-23)16-18-8-11-22(12-9-18)27-25(29)20-14-19-15-21(26)10-13-24(19)30-17-20;1-27(2,22-9-11-29-12-10-22)15-17-3-6-21(7-4-17)26-24(28)19-13-18-14-20(25)5-8-23(18)30-16-19/h2*8-15,23H,3-7,16-17H2,1-2H3;3-8,13-14,22H,9-12,15-16H2,1-2H3/p+3
• InChIKey: LZNSMGLKTCNIED-UHFFFAOYSA-Q
• XLogP: 15.95
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.36
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The IUPAC name of [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 159502297) is [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

What is the SMILES notation for [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The canonical SMILES for [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)cc1)C1CCCCC1.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1)C1CCCCC1.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1)C1CCOCC1.

What is the InChIKey of [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The InChIKey is LZNSMGLKTCNIED-UHFFFAOYSA-Q. The full InChI is InChI=1S/C25H29BrN2O2.C25H29ClN2O2.C24H27ClN2O3/c2*1-28(2,23-6-4-3-5-7-23)16-18-8-11-22(12-9-18)27-25(29)20-14-19-15-21(26)10-13-24(19)30-17-20;1-27(2,22-9-11-29-12-10-22)15-17-3-6-21(7-4-17)26-24(28)19-13-18-14-20(25)5-8-23(18)30-16-19/h2*8-15,23H,3-7,16-17H2,1-2H3;3-8,13-14,22H,9-12,15-16H2,1-2H3/p+3.

What are the key properties of [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 1324.36 g/mol, XLogP of 15.95, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 159502297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).