ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate

C19H27N3O4+2 — CID 6971616

IUPACethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(OC)cc2c1NCC[NH+]1CCOCC1
InChIInChI=1S/C19H25N3O4/c1-3-26-19(23)16-13-21-17-5-4-14(24-2)12-15(17)18(16)20-6-7-22-8-10-25-11-9-22/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,21)/p+2
InChIKeyKDTSDCRJCCLZQG-UHFFFAOYSA-P
MW361.44 g/mol
LogP0.17
Rot. Bonds7

About ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate

ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate (PubChem CID 6971616) has the molecular formula C19H27N3O4+2 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate
PubChem CID6971616
Molecular FormulaC19H27N3O4+2
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2ccc(OC)cc2c1NCC[NH+]1CCOCC1
InChIInChI=1S/C19H25N3O4/c1-3-26-19(23)16-13-21-17-5-4-14(24-2)12-15(17)18(16)20-6-7-22-8-10-25-11-9-22/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,21)/p+2
InChIKeyKDTSDCRJCCLZQG-UHFFFAOYSA-P
XLogP0.17
TPSA75.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate (CID 6971616) is ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2ccc(OC)cc2c1NCC[NH+]1CCOCC1.
What is the InChIKey of ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate?
The InChIKey is KDTSDCRJCCLZQG-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H25N3O4/c1-3-26-19(23)16-13-21-17-5-4-14(24-2)12-15(17)18(16)20-6-7-22-8-10-25-11-9-22/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,21)/p+2.
What are the key properties of ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate?
ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-4-(2-morpholin-4-ium-4-ylethylamino)quinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6971616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).