N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide

C31H35IN2O — CID 10650855

IUPACN-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
SMILESC[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCCC1.[I-]
InChIInChI=1S/C31H34N2O.HI/c1-33(19-7-2-3-8-20-33)23-24-11-17-30(18-12-24)32-31(34)28-16-14-26-13-15-27(21-29(26)22-28)25-9-5-4-6-10-25;/h4-6,9-13,15,17-18,21-22H,2-3,7-8,14,16,19-20,23H2,1H3;1H
InChIKeyJYEMSYPJHDIKIB-UHFFFAOYSA-N
MW578.54 g/mol
LogP3.85
Rot. Bonds5

About N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide

N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide (PubChem CID 10650855) has the molecular formula C31H35IN2O and a molecular weight of 578.54 g/mol. Its IUPAC name is N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide.

Molecular Properties

Compound NameN-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
PubChem CID10650855
Molecular FormulaC31H35IN2O
Molecular Weight578.54 g/mol
Exact Mass578.18
IUPAC NameN-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
SMILESC[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCCC1.[I-]
InChIInChI=1S/C31H34N2O.HI/c1-33(19-7-2-3-8-20-33)23-24-11-17-30(18-12-24)32-31(34)28-16-14-26-13-15-27(21-29(26)22-28)25-9-5-4-6-10-25;/h4-6,9-13,15,17-18,21-22H,2-3,7-8,14,16,19-20,23H2,1H3;1H
InChIKeyJYEMSYPJHDIKIB-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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'}

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Related Compounds

5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
CID 18472418
7-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 10765394
7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472667
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
CID 18472230
N-[4-[(2-chloropyridin-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide chloride
CID 162221982
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]-tripropylazanium chloride
CID 69353759
N-[4-(morpholin-4-ylmethyl)phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 10788468
7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
CID 87795994
7-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472597
7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 70283006
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472546

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide?
The IUPAC name of N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide (CID 10650855) is N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide.
What is the SMILES notation for N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide?
The canonical SMILES for N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide is C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCCC1.[I-].
What is the InChIKey of N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide?
The InChIKey is JYEMSYPJHDIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O.HI/c1-33(19-7-2-3-8-20-33)23-24-11-17-30(18-12-24)32-31(34)28-16-14-26-13-15-27(21-29(26)22-28)25-9-5-4-6-10-25;/h4-6,9-13,15,17-18,21-22H,2-3,7-8,14,16,19-20,23H2,1H3;1H.
What are the key properties of N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide?
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide has a molecular weight of 578.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide is sourced from PubChem (CID 10650855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).