1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol

C27H28N2O+2 — CID 6967391

IUPAC1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C1[NH+](Cc2ccccc2)CC[NH+]1Cc1ccccc1
InChIInChI=1S/C27H26N2O/c30-25-16-15-23-13-7-8-14-24(23)26(25)27-28(19-21-9-3-1-4-10-21)17-18-29(27)20-22-11-5-2-6-12-22/h1-16,27,30H,17-20H2/p+2
InChIKeyZIUFOEDEFZZIGM-UHFFFAOYSA-P
MW396.53 g/mol
LogP2.73
Rot. Bonds5

About 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol

1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol (PubChem CID 6967391) has the molecular formula C27H28N2O+2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol.

Molecular Properties

Compound Name1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol
PubChem CID6967391
Molecular FormulaC27H28N2O+2
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C1[NH+](Cc2ccccc2)CC[NH+]1Cc1ccccc1
InChIInChI=1S/C27H26N2O/c30-25-16-15-23-13-7-8-14-24(23)26(25)27-28(19-21-9-3-1-4-10-21)17-18-29(27)20-22-11-5-2-6-12-22/h1-16,27,30H,17-20H2/p+2
InChIKeyZIUFOEDEFZZIGM-UHFFFAOYSA-P
XLogP2.73
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol?
The IUPAC name of 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol (CID 6967391) is 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol.
What is the SMILES notation for 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol?
The canonical SMILES for 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol is Oc1ccc2ccccc2c1C1[NH+](Cc2ccccc2)CC[NH+]1Cc1ccccc1.
What is the InChIKey of 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol?
The InChIKey is ZIUFOEDEFZZIGM-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H26N2O/c30-25-16-15-23-13-7-8-14-24(23)26(25)27-28(19-21-9-3-1-4-10-21)17-18-29(27)20-22-11-5-2-6-12-22/h1-16,27,30H,17-20H2/p+2.
What are the key properties of 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol?
1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol has a molecular weight of 396.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dibenzylimidazolidine-1,3-diium-2-yl)naphthalen-2-ol is sourced from PubChem (CID 6967391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).