1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate

C19H23N2O2+ — CID 7282847

IUPAC1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate
SMILESO=C([O-])C1[NH+](Cc2ccccc2)CCC[NH+]1Cc1ccccc1
InChIInChI=1S/C19H22N2O2/c22-19(23)18-20(14-16-8-3-1-4-9-16)12-7-13-21(18)15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,22,23)/p+1
InChIKeyKKOFJYVKROYBAN-UHFFFAOYSA-O
MW311.41 g/mol
LogP-1.36
Rot. Bonds5

About 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate

1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate (PubChem CID 7282847) has the molecular formula C19H23N2O2+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate
PubChem CID7282847
Molecular FormulaC19H23N2O2+
Molecular Weight311.41 g/mol
Exact Mass311.18
IUPAC Name1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate
SMILESO=C([O-])C1[NH+](Cc2ccccc2)CCC[NH+]1Cc1ccccc1
InChIInChI=1S/C19H22N2O2/c22-19(23)18-20(14-16-8-3-1-4-9-16)12-7-13-21(18)15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,22,23)/p+1
InChIKeyKKOFJYVKROYBAN-UHFFFAOYSA-O
XLogP-1.36
TPSA49.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzylpyrrolidin-1-ium-2-carboxylate
CID 4740618
1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium
CID 7290062
1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,2,3,6-tetrahydropyridin-1-ium;2-hydroxy-2-oxoacetate
CID 56841429
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
CID 3540954
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene
CID 11863579
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
lithium 2-phenylacetate
CID 19205773
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium
CID 11888517
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate?
The IUPAC name of 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate (CID 7282847) is 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate?
The canonical SMILES for 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate is O=C([O-])C1[NH+](Cc2ccccc2)CCC[NH+]1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate?
The InChIKey is KKOFJYVKROYBAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O2/c22-19(23)18-20(14-16-8-3-1-4-9-16)12-7-13-21(18)15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,22,23)/p+1.
What are the key properties of 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate?
1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of -1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate is sourced from PubChem (CID 7282847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).