1-(2-phenylethyl)-1,4-diazepane-1,4-diium

C13H22N2+2 — CID 7009132

IUPAC1-(2-phenylethyl)-1,4-diazepane-1,4-diium
SMILESc1ccc(CC[NH+]2CCC[NH2+]CC2)cc1
InChIInChI=1S/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2/p+2
InChIKeyKWDPAPUJVTXSDX-UHFFFAOYSA-P
MW206.33 g/mol
LogP-0.92
Rot. Bonds3

About 1-(2-phenylethyl)-1,4-diazepane-1,4-diium

1-(2-phenylethyl)-1,4-diazepane-1,4-diium (PubChem CID 7009132) has the molecular formula C13H22N2+2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(2-phenylethyl)-1,4-diazepane-1,4-diium.

Molecular Properties

Compound Name1-(2-phenylethyl)-1,4-diazepane-1,4-diium
PubChem CID7009132
Molecular FormulaC13H22N2+2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-(2-phenylethyl)-1,4-diazepane-1,4-diium
SMILESc1ccc(CC[NH+]2CCC[NH2+]CC2)cc1
InChIInChI=1S/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2/p+2
InChIKeyKWDPAPUJVTXSDX-UHFFFAOYSA-P
XLogP-0.92
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-benzyl-1,4-diazepane-1,4-diium
CID 6930998
1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
CID 7170016
4-(2-phenylethyl)piperazin-4-ium-2-one
CID 8547164
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
1-[2-(4-bromophenyl)ethyl]piperidin-1-ium
CID 86308017
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 7047233
(3R)-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-ol
CID 7047298
2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride
CID 44655155
1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
CID 126958369
1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
CID 2194699
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-1,4-diazepane-1,4-diium?
The IUPAC name of 1-(2-phenylethyl)-1,4-diazepane-1,4-diium (CID 7009132) is 1-(2-phenylethyl)-1,4-diazepane-1,4-diium.
What is the SMILES notation for 1-(2-phenylethyl)-1,4-diazepane-1,4-diium?
The canonical SMILES for 1-(2-phenylethyl)-1,4-diazepane-1,4-diium is c1ccc(CC[NH+]2CCC[NH2+]CC2)cc1.
What is the InChIKey of 1-(2-phenylethyl)-1,4-diazepane-1,4-diium?
The InChIKey is KWDPAPUJVTXSDX-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2/p+2.
What are the key properties of 1-(2-phenylethyl)-1,4-diazepane-1,4-diium?
1-(2-phenylethyl)-1,4-diazepane-1,4-diium has a molecular weight of 206.33 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-1,4-diazepane-1,4-diium is sourced from PubChem (CID 7009132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).