2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one

C33H36ClN3O8S — CID 87776022

About 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one

2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 87776022) has the molecular formula C33H36ClN3O8S and a molecular weight of 670.18 g/mol. Its IUPAC name is 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one
• PubChem CID: 87776022
• Molecular Formula: C33H36ClN3O8S
• Molecular Weight: 670.18 g/mol
• Exact Mass: 669.19
• IUPAC Name: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one
• SMILES: CCN(CCCC(C)Nc1ccnc2cc(Cl)ccc12)CCOS(=O)(=O)O.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C18H26ClN3O4S.C15H10O4/c1-3-22(11-12-26-27(23,24)25)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,20,21)(H,23,24,25);1-8,16-17H
• InChIKey: XAAUQLIVGWGIIH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.18
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one?

The IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one (CID 87776022) is 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one.

What is the SMILES notation for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one?

The canonical SMILES for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one is CCN(CCCC(C)Nc1ccnc2cc(Cl)ccc12)CCOS(=O)(=O)O.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one?

The InChIKey is XAAUQLIVGWGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S.C15H10O4/c1-3-22(11-12-26-27(23,24)25)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,20,21)(H,23,24,25);1-8,16-17H.

What are the key properties of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one?

2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 670.18 g/mol, XLogP of 6.48, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 87776022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).