2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate

C21H23N3O6 — CID 7494326

IUPAC2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6/c25-20(16-4-1-2-5-17(16)21(26)27)15-6-7-18(19(14-15)24(28)29)22-8-3-9-23-10-12-30-13-11-23/h1-2,4-7,14,22H,3,8-13H2,(H,26,27)
InChIKeyYARIIAWYCURIKG-UHFFFAOYSA-N
MW413.43 g/mol
LogP-0.09
Rot. Bonds9

About 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate

2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate (PubChem CID 7494326) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate.

Molecular Properties

Compound Name2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate
PubChem CID7494326
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6/c25-20(16-4-1-2-5-17(16)21(26)27)15-6-7-18(19(14-15)24(28)29)22-8-3-9-23-10-12-30-13-11-23/h1-2,4-7,14,22H,3,8-13H2,(H,26,27)
InChIKeyYARIIAWYCURIKG-UHFFFAOYSA-N
XLogP-0.09
TPSA126.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate?
The IUPAC name of 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate (CID 7494326) is 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate.
What is the SMILES notation for 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate?
The canonical SMILES for 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate is O=C([O-])c1ccccc1C(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate?
The InChIKey is YARIIAWYCURIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-20(16-4-1-2-5-17(16)21(26)27)15-6-7-18(19(14-15)24(28)29)22-8-3-9-23-10-12-30-13-11-23/h1-2,4-7,14,22H,3,8-13H2,(H,26,27).
What are the key properties of 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate?
2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate has a molecular weight of 413.43 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate is sourced from PubChem (CID 7494326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).