7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide

C31H35IN2O — CID 87795994

IUPAC7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
SMILESCc1ccc(-c2ccc3c(c2)C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)=CCC3)cc1.[I-]
InChIInChI=1S/C31H34N2O.HI/c1-23-9-13-25(14-10-23)27-16-15-26-7-6-8-29(30(26)21-27)31(34)32-28-17-11-24(12-18-28)22-33(2)19-4-3-5-20-33;/h8-18,21H,3-7,19-20,22H2,1-2H3;1H
InChIKeyJHFIBNCDWWRHMI-UHFFFAOYSA-N
MW578.54 g/mol
LogP3.76
Rot. Bonds5

About 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide

7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide (PubChem CID 87795994) has the molecular formula C31H35IN2O and a molecular weight of 578.54 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
PubChem CID87795994
Molecular FormulaC31H35IN2O
Molecular Weight578.54 g/mol
Exact Mass578.18
IUPAC Name7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
SMILESCc1ccc(-c2ccc3c(c2)C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)=CCC3)cc1.[I-]
InChIInChI=1S/C31H34N2O.HI/c1-23-9-13-25(14-10-23)27-16-15-26-7-6-8-29(30(26)21-27)31(34)32-28-17-11-24(12-18-28)22-33(2)19-4-3-5-20-33;/h8-18,21H,3-7,19-20,22H2,1-2H3;1H
InChIKeyJHFIBNCDWWRHMI-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide
CID 173163126
5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
CID 18472418
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
CID 25269154
7-methyl-3,4-dihydronaphthalene-1-carboxylic acid
CID 82075337
7-ethyl-3,4-dihydronaphthalene-1-carboxylic acid
CID 82076590
N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
CID 147705889
dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane
CID 143078267
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 138754844

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide (CID 87795994) is 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide is Cc1ccc(-c2ccc3c(c2)C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)=CCC3)cc1.[I-].
What is the InChIKey of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
The InChIKey is JHFIBNCDWWRHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O.HI/c1-23-9-13-25(14-10-23)27-16-15-26-7-6-8-29(30(26)21-27)31(34)32-28-17-11-24(12-18-28)22-33(2)19-4-3-5-20-33;/h8-18,21H,3-7,19-20,22H2,1-2H3;1H.
What are the key properties of 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide?
7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide has a molecular weight of 578.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide is sourced from PubChem (CID 87795994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).