cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide

C25H29Cl2IN2O2 — CID 118914110

IUPACcyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccc(NC(=O)C2=Cc3ccc(Cl)c(Cl)c3OC2)cc1)C1CCCCC1.[I-]
InChIInChI=1S/C25H28Cl2N2O2.HI/c1-29(2,21-6-4-3-5-7-21)15-17-8-11-20(12-9-17)28-25(30)19-14-18-10-13-22(26)23(27)24(18)31-16-19;/h8-14,21H,3-7,15-16H2,1-2H3;1H
InChIKeyOKWYAHQHDRCEEV-UHFFFAOYSA-N
MW587.33 g/mol
LogP3.32
Rot. Bonds5

About cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide

cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide (PubChem CID 118914110) has the molecular formula C25H29Cl2IN2O2 and a molecular weight of 587.33 g/mol. Its IUPAC name is cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Namecyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
PubChem CID118914110
Molecular FormulaC25H29Cl2IN2O2
Molecular Weight587.33 g/mol
Exact Mass586.07
IUPAC Namecyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccc(NC(=O)C2=Cc3ccc(Cl)c(Cl)c3OC2)cc1)C1CCCCC1.[I-]
InChIInChI=1S/C25H28Cl2N2O2.HI/c1-29(2,21-6-4-3-5-7-21)15-17-8-11-20(12-9-17)28-25(30)19-14-18-10-13-22(26)23(27)24(18)31-16-19;/h8-14,21H,3-7,15-16H2,1-2H3;1H
InChIKeyOKWYAHQHDRCEEV-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
CID 25270878
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
CID 87453962
[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
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
[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 118928966
[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
CID 91243232
CID 91243232
N-[4-(cyclohexylmethyl)phenyl]-7-methoxy-2H-chromene-3-carboxamide
CID 91451229
N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate
CID 11632800
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide (CID 118914110) is cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3ccc(Cl)c(Cl)c3OC2)cc1)C1CCCCC1.[I-].
What is the InChIKey of cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide?
The InChIKey is OKWYAHQHDRCEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2.HI/c1-29(2,21-6-4-3-5-7-21)15-17-8-11-20(12-9-17)28-25(30)19-14-18-10-13-22(26)23(27)24(18)31-16-19;/h8-14,21H,3-7,15-16H2,1-2H3;1H.
What are the key properties of cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide?
cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide has a molecular weight of 587.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 118914110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).