1-benzyl-1,4-diazepane-1,4-diium

C12H20N2+2 — CID 6930998

IUPAC1-benzyl-1,4-diazepane-1,4-diium
SMILESc1ccc(C[NH+]2CCC[NH2+]CC2)cc1
InChIInChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2/p+2
InChIKeyJTJTYCPQUOROFM-UHFFFAOYSA-P
MW192.31 g/mol
LogP-0.96
Rot. Bonds2

About 1-benzyl-1,4-diazepane-1,4-diium

1-benzyl-1,4-diazepane-1,4-diium (PubChem CID 6930998) has the molecular formula C12H20N2+2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-benzyl-1,4-diazepane-1,4-diium.

Molecular Properties

Compound Name1-benzyl-1,4-diazepane-1,4-diium
PubChem CID6930998
Molecular FormulaC12H20N2+2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-benzyl-1,4-diazepane-1,4-diium
SMILESc1ccc(C[NH+]2CCC[NH2+]CC2)cc1
InChIInChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2/p+2
InChIKeyJTJTYCPQUOROFM-UHFFFAOYSA-P
XLogP-0.96
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
CID 7170016
1-(2-phenylethyl)-1,4-diazepane-1,4-diium
CID 7009132
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
CID 7436889
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium
CID 7129028
5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
CID 86647688
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
(NZ)-N-(1-benzylpyrrolidin-1-ium-3-ylidene)hydroxylamine
CID 7290410
7-benzyl-16-methyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane
CID 7064770

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,4-diazepane-1,4-diium?
The IUPAC name of 1-benzyl-1,4-diazepane-1,4-diium (CID 6930998) is 1-benzyl-1,4-diazepane-1,4-diium.
What is the SMILES notation for 1-benzyl-1,4-diazepane-1,4-diium?
The canonical SMILES for 1-benzyl-1,4-diazepane-1,4-diium is c1ccc(C[NH+]2CCC[NH2+]CC2)cc1.
What is the InChIKey of 1-benzyl-1,4-diazepane-1,4-diium?
The InChIKey is JTJTYCPQUOROFM-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2/p+2.
What are the key properties of 1-benzyl-1,4-diazepane-1,4-diium?
1-benzyl-1,4-diazepane-1,4-diium has a molecular weight of 192.31 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,4-diazepane-1,4-diium is sourced from PubChem (CID 6930998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).