diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate

C22H31N3O5+2 — CID 7085234

IUPACdiethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCCC[NH+]3CCOCC3)c2c1
InChIInChI=1S/C22H29N3O5/c1-3-29-21(26)16-6-7-19-17(14-16)20(18(15-24-19)22(27)30-4-2)23-8-5-9-25-10-12-28-13-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,23,24)/p+2
InChIKeyBJJUFVHGCKETRY-UHFFFAOYSA-P
MW417.51 g/mol
LogP0.72
Rot. Bonds9

About diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate

diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate (PubChem CID 7085234) has the molecular formula C22H31N3O5+2 and a molecular weight of 417.51 g/mol. Its IUPAC name is diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
PubChem CID7085234
Molecular FormulaC22H31N3O5+2
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namediethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCCC[NH+]3CCOCC3)c2c1
InChIInChI=1S/C22H29N3O5/c1-3-29-21(26)16-6-7-19-17(14-16)20(18(15-24-19)22(27)30-4-2)23-8-5-9-25-10-12-28-13-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,23,24)/p+2
InChIKeyBJJUFVHGCKETRY-UHFFFAOYSA-P
XLogP0.72
TPSA92.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate
CID 6971616
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
CID 44659682
ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
CID 6929397
ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
CID 7360402
3-[[3,6-bis(ethoxycarbonyl)quinolin-4-yl]amino]propyl-dimethylazanium
CID 3354208
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338
2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
CID 155784758
3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate
CID 4231761
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinolin-1-ium-3-carboxylate
CID 6973002
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate (CID 7085234) is diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate is CCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NCCC[NH+]3CCOCC3)c2c1.
What is the InChIKey of diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate?
The InChIKey is BJJUFVHGCKETRY-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3O5/c1-3-29-21(26)16-6-7-19-17(14-16)20(18(15-24-19)22(27)30-4-2)23-8-5-9-25-10-12-28-13-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,23,24)/p+2.
What are the key properties of diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate?
diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate has a molecular weight of 417.51 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate is sourced from PubChem (CID 7085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).