[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium

C27H34ClN2O+ — CID 118928966

IUPAC[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
SMILESCc1cc(Cl)cc2c1CCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)=C2
InChIInChI=1S/C27H33ClN2O/c1-19-15-23(28)17-22-16-21(11-14-26(19)22)27(31)29-24-12-9-20(10-13-24)18-30(2,3)25-7-5-4-6-8-25/h9-10,12-13,15-17,25H,4-8,11,14,18H2,1-3H3/p+1
InChIKeyXQDSXIUQMRYISP-UHFFFAOYSA-O
MW438.04 g/mol
LogP6.53
Rot. Bonds5

About [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium

[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium (PubChem CID 118928966) has the molecular formula C27H34ClN2O+ and a molecular weight of 438.04 g/mol. Its IUPAC name is [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium.

Molecular Properties

Compound Name[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
PubChem CID118928966
Molecular FormulaC27H34ClN2O+
Molecular Weight438.04 g/mol
Exact Mass437.24
IUPAC Name[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
SMILESCc1cc(Cl)cc2c1CCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)=C2
InChIInChI=1S/C27H33ClN2O/c1-19-15-23(28)17-22-16-21(11-14-26(19)22)27(31)29-24-12-9-20(10-13-24)18-30(2,3)25-7-5-4-6-8-25/h9-10,12-13,15-17,25H,4-8,11,14,18H2,1-3H3/p+1
InChIKeyXQDSXIUQMRYISP-UHFFFAOYSA-O
XLogP6.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.04
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium with MolForge

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Related Compounds

[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
CID 87453962
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
cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
CID 118914110
[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-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium
CID 25267029
dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
CID 118914134

Frequently Asked Questions

What is the IUPAC name of [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium?
The IUPAC name of [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium (CID 118928966) is [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium.
What is the SMILES notation for [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium?
The canonical SMILES for [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium is Cc1cc(Cl)cc2c1CCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCCCC3)cc1)=C2.
What is the InChIKey of [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium?
The InChIKey is XQDSXIUQMRYISP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33ClN2O/c1-19-15-23(28)17-22-16-21(11-14-26(19)22)27(31)29-24-12-9-20(10-13-24)18-30(2,3)25-7-5-4-6-8-25/h9-10,12-13,15-17,25H,4-8,11,14,18H2,1-3H3/p+1.
What are the key properties of [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium?
[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium has a molecular weight of 438.04 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium is sourced from PubChem (CID 118928966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).