bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)

C25H35N5O17 — CID 173457139

About bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)

bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid) (PubChem CID 173457139) has the molecular formula C25H35N5O17 and a molecular weight of 677.57 g/mol. Its IUPAC name is bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid).

Molecular Properties

• Compound Name: bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)
• PubChem CID: 173457139
• Molecular Formula: C25H35N5O17
• Molecular Weight: 677.57 g/mol
• Exact Mass: 677.20
• IUPAC Name: bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)
• SMILES: COc1ccc2c(NCCCN(CCO)CCO)ccnc2c1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=[N+]([O-])O.O=[N+]([O-])O
• InChI: InChI=1S/C17H25N3O3.2C4H4O4.2HNO3/c1-23-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-21)10-12-22;2*5-3(6)1-2-4(7)8;2*2-1(3)4/h3-5,7,13,21-22H,2,6,8-12H2,1H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8);2*(H,2,3,4)
• InChIKey: JUFBFKDEWMCXFP-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 353.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.57
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)?

The IUPAC name of bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid) (CID 173457139) is bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid).

What is the SMILES notation for bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)?

The canonical SMILES for bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid) is COc1ccc2c(NCCCN(CCO)CCO)ccnc2c1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=[N+]([O-])O.O=[N+]([O-])O.

What is the InChIKey of bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)?

The InChIKey is JUFBFKDEWMCXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.2C4H4O4.2HNO3/c1-23-14-3-4-15-16(5-7-19-17(15)13-14)18-6-2-8-20(9-11-21)10-12-22;2*5-3(6)1-2-4(7)8;2*2-1(3)4/h3-5,7,13,21-22H,2,6,8-12H2,1H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8);2*(H,2,3,4).

What are the key properties of bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid)?

bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid) has a molecular weight of 677.57 g/mol, XLogP of 0.06, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(but-2-enedioic acid);2-[2-hydroxyethyl-[3-[(7-methoxyquinolin-4-yl)amino]propyl]amino]ethanol;bis(nitric acid) is sourced from PubChem (CID 173457139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).