1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium

C28H30N2O+2 — CID 5051406

IUPAC1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium
SMILESCOc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H28N2O/c1-31-27-17-16-26(24-14-8-9-15-25(24)27)28-29(20-22-10-4-2-5-11-22)18-19-30(28)21-23-12-6-3-7-13-23/h2-17,28H,18-21H2,1H3/p+2
InChIKeyXVDWADVKBHTNGQ-UHFFFAOYSA-P
MW410.56 g/mol
LogP3.03
Rot. Bonds6

About 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium

1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium (PubChem CID 5051406) has the molecular formula C28H30N2O+2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium.

Molecular Properties

Compound Name1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium
PubChem CID5051406
Molecular FormulaC28H30N2O+2
Molecular Weight410.56 g/mol
Exact Mass410.23
IUPAC Name1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium
SMILESCOc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H28N2O/c1-31-27-17-16-26(24-14-8-9-15-25(24)27)28-29(20-22-10-4-2-5-11-22)18-19-30(28)21-23-12-6-3-7-13-23/h2-17,28H,18-21H2,1H3/p+2
InChIKeyXVDWADVKBHTNGQ-UHFFFAOYSA-P
XLogP3.03
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium
CID 5049325
1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol
CID 6967391
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane
CID 157497611
1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium
CID 3310157
5-(4-methoxynaphthalen-1-yl)-2,5-dihydro-1H-tetrazole
CID 142854255
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-chloro-4-methoxynaphthalene
CID 606038
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidine;hydrochloride
CID 171196102
5-(4-methoxynaphthalen-1-yl)oxolan-2-one
CID 103439901
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium?
The IUPAC name of 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium (CID 5051406) is 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium.
What is the SMILES notation for 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium?
The canonical SMILES for 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium is COc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium?
The InChIKey is XVDWADVKBHTNGQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H28N2O/c1-31-27-17-16-26(24-14-8-9-15-25(24)27)28-29(20-22-10-4-2-5-11-22)18-19-30(28)21-23-12-6-3-7-13-23/h2-17,28H,18-21H2,1H3/p+2.
What are the key properties of 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium?
1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium has a molecular weight of 410.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(4-methoxynaphthalen-1-yl)imidazolidine-1,3-diium is sourced from PubChem (CID 5051406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).