1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone

C12H22N3O3+ — CID 70035683

IUPAC1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone
SMILESCC(=O)[N+]1(C(=O)N2CCOCC2)CCCNCC1
InChIInChI=1S/C12H22N3O3/c1-11(16)15(7-2-3-13-4-8-15)12(17)14-5-9-18-10-6-14/h13H,2-10H2,1H3/q+1
InChIKeyCRYPEBXWUNCYGM-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.20
Rot. Bonds

About 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone

1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone (PubChem CID 70035683) has the molecular formula C12H22N3O3+ and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone
PubChem CID70035683
Molecular FormulaC12H22N3O3+
Molecular Weight256.33 g/mol
Exact Mass256.17
IUPAC Name1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone
SMILESCC(=O)[N+]1(C(=O)N2CCOCC2)CCCNCC1
InChIInChI=1S/C12H22N3O3/c1-11(16)15(7-2-3-13-4-8-15)12(17)14-5-9-18-10-6-14/h13H,2-10H2,1H3/q+1
InChIKeyCRYPEBXWUNCYGM-UHFFFAOYSA-N
XLogP-0.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone?
The IUPAC name of 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone (CID 70035683) is 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone is CC(=O)[N+]1(C(=O)N2CCOCC2)CCCNCC1.
What is the InChIKey of 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone?
The InChIKey is CRYPEBXWUNCYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O3/c1-11(16)15(7-2-3-13-4-8-15)12(17)14-5-9-18-10-6-14/h13H,2-10H2,1H3/q+1.
What are the key properties of 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone?
1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone has a molecular weight of 256.33 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone is sourced from PubChem (CID 70035683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).