1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium

C24H27N3O2+2 — CID 7290062

IUPAC1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium
SMILESO=[N+]([O-])c1cccc(C2[NH+](Cc3ccccc3)CCC[NH+]2Cc2ccccc2)c1
InChIInChI=1S/C24H25N3O2/c28-27(29)23-14-7-13-22(17-23)24-25(18-20-9-3-1-4-10-20)15-8-16-26(24)19-21-11-5-2-6-12-21/h1-7,9-14,17,24H,8,15-16,18-19H2/p+2
InChIKeySMDKXZCYBNATBE-UHFFFAOYSA-P
MW389.50 g/mol
LogP2.17
Rot. Bonds6

About 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium

1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium (PubChem CID 7290062) has the molecular formula C24H27N3O2+2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium.

Molecular Properties

Compound Name1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium
PubChem CID7290062
Molecular FormulaC24H27N3O2+2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium
SMILESO=[N+]([O-])c1cccc(C2[NH+](Cc3ccccc3)CCC[NH+]2Cc2ccccc2)c1
InChIInChI=1S/C24H25N3O2/c28-27(29)23-14-7-13-22(17-23)24-25(18-20-9-3-1-4-10-20)15-8-16-26(24)19-21-11-5-2-6-12-21/h1-7,9-14,17,24H,8,15-16,18-19H2/p+2
InChIKeySMDKXZCYBNATBE-UHFFFAOYSA-P
XLogP2.17
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 11888517
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CID 4755192
2-benzyl-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032317
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
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1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
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CID 129404329

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium?
The IUPAC name of 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium (CID 7290062) is 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium.
What is the SMILES notation for 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium?
The canonical SMILES for 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium is O=[N+]([O-])c1cccc(C2[NH+](Cc3ccccc3)CCC[NH+]2Cc2ccccc2)c1.
What is the InChIKey of 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium?
The InChIKey is SMDKXZCYBNATBE-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H25N3O2/c28-27(29)23-14-7-13-22(17-23)24-25(18-20-9-3-1-4-10-20)15-8-16-26(24)19-21-11-5-2-6-12-21/h1-7,9-14,17,24H,8,15-16,18-19H2/p+2.
What are the key properties of 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium?
1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium has a molecular weight of 389.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium is sourced from PubChem (CID 7290062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).