2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride

C13H20Cl2N2O2 — CID 28952

IUPAC2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride
SMILESO=c1cccccc1[NH2+]CC[NH+]1CCOCC1.[Cl-].[Cl-]
InChIInChI=1S/C13H18N2O2.2ClH/c16-13-5-3-1-2-4-12(13)14-6-7-15-8-10-17-11-9-15;;/h1-5H,6-11H2,(H,14,16);2*1H
InChIKeyOVQDUYMSWLDEJO-UHFFFAOYSA-N
MW307.22 g/mol
LogP-7.84
Rot. Bonds4

About 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride

2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride (PubChem CID 28952) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride
PubChem CID28952
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride
SMILESO=c1cccccc1[NH2+]CC[NH+]1CCOCC1.[Cl-].[Cl-]
InChIInChI=1S/C13H18N2O2.2ClH/c16-13-5-3-1-2-4-12(13)14-6-7-15-8-10-17-11-9-15;;/h1-5H,6-11H2,(H,14,16);2*1H
InChIKeyOVQDUYMSWLDEJO-UHFFFAOYSA-N
XLogP-7.84
TPSA47.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 5-7.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride (CID 28952) is 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride is O=c1cccccc1[NH2+]CC[NH+]1CCOCC1.[Cl-].[Cl-].
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride?
The InChIKey is OVQDUYMSWLDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.2ClH/c16-13-5-3-1-2-4-12(13)14-6-7-15-8-10-17-11-9-15;;/h1-5H,6-11H2,(H,14,16);2*1H.
What are the key properties of 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride?
2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride has a molecular weight of 307.22 g/mol, XLogP of -7.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl-(7-oxocyclohepta-1,3,5-trien-1-yl)azanium dichloride is sourced from PubChem (CID 28952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).