cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium

C76H93Cl2N6O8+3 — CID 160524959

IUPACcyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
SMILESCOc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)CO2.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1)C1CCCCC1.Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCOCC3)cc1)CO2
InChIInChI=1S/C26H32N2O3.C25H28Cl2N2O2.C25H30N2O3/c1-28(2,23-7-5-4-6-8-23)17-19-9-11-22(12-10-19)27-26(29)21-15-20-16-24(30-3)13-14-25(20)31-18-21;1-29(2,22-6-4-3-5-7-22)15-17-8-10-21(11-9-17)28-25(30)19-12-18-13-20(26)14-23(27)24(18)31-16-19;1-18-4-9-24-20(14-18)15-21(17-30-24)25(28)26-22-7-5-19(6-8-22)16-27(2,3)23-10-12-29-13-11-23/h9-16,23H,4-8,17-18H2,1-3H3;8-14,22H,3-7,15-16H2,1-2H3;4-9,14-15,23H,10-13,16-17H2,1-3H3/p+3
InChIKeyQUTOTHWPTPKWLB-UHFFFAOYSA-Q
MW1289.52 g/mol
LogP15.50
Rot. Bonds16

About cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium

cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium (PubChem CID 160524959) has the molecular formula C76H93Cl2N6O8+3 and a molecular weight of 1289.52 g/mol. Its IUPAC name is cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium.

Molecular Properties

Compound Namecyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
PubChem CID160524959
Molecular FormulaC76H93Cl2N6O8+3
Molecular Weight1289.52 g/mol
Exact Mass1287.64
IUPAC Namecyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
SMILESCOc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)CO2.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1)C1CCCCC1.Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCOCC3)cc1)CO2
InChIInChI=1S/C26H32N2O3.C25H28Cl2N2O2.C25H30N2O3/c1-28(2,23-7-5-4-6-8-23)17-19-9-11-22(12-10-19)27-26(29)21-15-20-16-24(30-3)13-14-25(20)31-18-21;1-29(2,22-6-4-3-5-7-22)15-17-8-10-21(11-9-17)28-25(30)19-12-18-13-20(26)14-23(27)24(18)31-16-19;1-18-4-9-24-20(14-18)15-21(17-30-24)25(28)26-22-7-5-19(6-8-22)16-27(2,3)23-10-12-29-13-11-23/h9-16,23H,4-8,17-18H2,1-3H3;8-14,22H,3-7,15-16H2,1-2H3;4-9,14-15,23H,10-13,16-17H2,1-3H3/p+3
InChIKeyQUTOTHWPTPKWLB-UHFFFAOYSA-Q
XLogP15.50
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.52
LogP ≤ 515.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium with MolForge

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Related Compounds

cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
CID 25270878
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
CID 118914110
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
CID 87453962
[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 118928966
N-[4-(cyclohexylmethyl)phenyl]-7-methoxy-2H-chromene-3-carboxamide
CID 91451229
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
N-(3-chlorophenyl)-6-methoxy-2H-chromene-3-carboxamide
CID 1478813
[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium
CID 58775923
[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 162055648

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The IUPAC name of cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium (CID 160524959) is cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium.
What is the SMILES notation for cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The canonical SMILES for cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium is COc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)CO2.C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1)C1CCCCC1.Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(C[N+](C)(C)C3CCOCC3)cc1)CO2.
What is the InChIKey of cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The InChIKey is QUTOTHWPTPKWLB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C26H32N2O3.C25H28Cl2N2O2.C25H30N2O3/c1-28(2,23-7-5-4-6-8-23)17-19-9-11-22(12-10-19)27-26(29)21-15-20-16-24(30-3)13-14-25(20)31-18-21;1-29(2,22-6-4-3-5-7-22)15-17-8-10-21(11-9-17)28-25(30)19-12-18-13-20(26)14-23(27)24(18)31-16-19;1-18-4-9-24-20(14-18)15-21(17-30-24)25(28)26-22-7-5-19(6-8-22)16-27(2,3)23-10-12-29-13-11-23/h9-16,23H,4-8,17-18H2,1-3H3;8-14,22H,3-7,15-16H2,1-2H3;4-9,14-15,23H,10-13,16-17H2,1-3H3/p+3.
What are the key properties of cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium has a molecular weight of 1289.52 g/mol, XLogP of 15.50, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium is sourced from PubChem (CID 160524959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).