1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone

C12H25N3O+2 — CID 7131458

IUPAC1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone
SMILESO=C(C[NH+]1CC[NH2+]CC1)N1CCCCCC1
InChIInChI=1S/C12H23N3O/c16-12(11-14-9-5-13-6-10-14)15-7-3-1-2-4-8-15/h13H,1-11H2/p+2
InChIKeyRGAKLRHYGVJQAA-UHFFFAOYSA-P
MW227.35 g/mol
LogP-2.15
Rot. Bonds2

About 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone

1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone (PubChem CID 7131458) has the molecular formula C12H25N3O+2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone
PubChem CID7131458
Molecular FormulaC12H25N3O+2
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone
SMILESO=C(C[NH+]1CC[NH2+]CC1)N1CCCCCC1
InChIInChI=1S/C12H23N3O/c16-12(11-14-9-5-13-6-10-14)15-7-3-1-2-4-8-15/h13H,1-11H2/p+2
InChIKeyRGAKLRHYGVJQAA-UHFFFAOYSA-P
XLogP-2.15
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone (CID 7131458) is 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone is O=C(C[NH+]1CC[NH2+]CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone?
The InChIKey is RGAKLRHYGVJQAA-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H23N3O/c16-12(11-14-9-5-13-6-10-14)15-7-3-1-2-4-8-15/h13H,1-11H2/p+2.
What are the key properties of 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone?
1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone has a molecular weight of 227.35 g/mol, XLogP of -2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-piperazine-1,4-diium-1-ylethanone is sourced from PubChem (CID 7131458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).