7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide

C29H25N2O+ — CID 18472667

IUPAC7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESO=C(Nc1ccc(C[n+]2ccccc2)cc1)C1=Cc2cc(-c3ccccc3)ccc2CC1
InChIInChI=1S/C29H24N2O/c32-29(30-28-15-9-22(10-16-28)21-31-17-5-2-6-18-31)26-14-12-24-11-13-25(19-27(24)20-26)23-7-3-1-4-8-23/h1-11,13,15-20H,12,14,21H2/p+1
InChIKeyXBLTUFRJWMOBKV-UHFFFAOYSA-O
MW417.53 g/mol
LogP5.66
Rot. Bonds5

About 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide

7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide (PubChem CID 18472667) has the molecular formula C29H25N2O+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
PubChem CID18472667
Molecular FormulaC29H25N2O+
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESO=C(Nc1ccc(C[n+]2ccccc2)cc1)C1=Cc2cc(-c3ccccc3)ccc2CC1
InChIInChI=1S/C29H24N2O/c32-29(30-28-15-9-22(10-16-28)21-31-17-5-2-6-18-31)26-14-12-24-11-13-25(19-27(24)20-26)23-7-3-1-4-8-23/h1-11,13,15-20H,12,14,21H2/p+1
InChIKeyXBLTUFRJWMOBKV-UHFFFAOYSA-O
XLogP5.66
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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]methyl-tripropylazanium chloride
CID 18472230
N-[4-(morpholin-4-ylmethyl)phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 10788468
7-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 10765394
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]-tripropylazanium chloride
CID 69353759
7-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472597
N-(1-benzylpyridin-1-ium-4-yl)-4-phenylbenzamide
CID 162652521
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472546
7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 70283006
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The IUPAC name of 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide (CID 18472667) is 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The canonical SMILES for 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide is O=C(Nc1ccc(C[n+]2ccccc2)cc1)C1=Cc2cc(-c3ccccc3)ccc2CC1.
What is the InChIKey of 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The InChIKey is XBLTUFRJWMOBKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N2O/c32-29(30-28-15-9-22(10-16-28)21-31-17-5-2-6-18-31)26-14-12-24-11-13-25(19-27(24)20-26)23-7-3-1-4-8-23/h1-11,13,15-20H,12,14,21H2/p+1.
What are the key properties of 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 18472667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).