benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate

C25H22N3O2+ — CID 91074031

IUPACbenzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)[N+]2=C(N=C2)N1C
InChIInChI=1S/C25H22N3O2/c1-17-22(24(29)30-15-18-9-4-3-5-10-18)23(28-16-26-25(28)27(17)2)21-14-8-12-19-11-6-7-13-20(19)21/h3-14,16,23H,15H2,1-2H3/q+1
InChIKeyTZNFMZHNXILNNE-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.25
Rot. Bonds4

About benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate

benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate (PubChem CID 91074031) has the molecular formula C25H22N3O2+ and a molecular weight of 396.47 g/mol. Its IUPAC name is benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate
PubChem CID91074031
Molecular FormulaC25H22N3O2+
Molecular Weight396.47 g/mol
Exact Mass396.17
IUPAC Namebenzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)[N+]2=C(N=C2)N1C
InChIInChI=1S/C25H22N3O2/c1-17-22(24(29)30-15-18-9-4-3-5-10-18)23(28-16-26-25(28)27(17)2)21-14-8-12-19-11-6-7-13-20(19)21/h3-14,16,23H,15H2,1-2H3/q+1
InChIKeyTZNFMZHNXILNNE-UHFFFAOYSA-N
XLogP4.25
TPSA44.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 2794054
[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143740299
benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663694
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate
CID 143740320
benzyl N-(7-cyclopropyl-2-methylindazol-3-yl)carbamate
CID 175556452
benzyl 2-methylquinoline-4-carboxylate
CID 804130
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
CID 121281539
benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 135885078
benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564

Frequently Asked Questions

What is the IUPAC name of benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate?
The IUPAC name of benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate (CID 91074031) is benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate.
What is the SMILES notation for benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate?
The canonical SMILES for benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)[N+]2=C(N=C2)N1C.
What is the InChIKey of benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate?
The InChIKey is TZNFMZHNXILNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N3O2/c1-17-22(24(29)30-15-18-9-4-3-5-10-18)23(28-16-26-25(28)27(17)2)21-14-8-12-19-11-6-7-13-20(19)21/h3-14,16,23H,15H2,1-2H3/q+1.
What are the key properties of benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate?
benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate is sourced from PubChem (CID 91074031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).