sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane

C36H46BrN4NaO5 — CID 159163500

About sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane

sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 159163500) has the molecular formula C36H46BrN4NaO5 and a molecular weight of 717.68 g/mol. Its IUPAC name is sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 159163500
• Molecular Formula: C36H46BrN4NaO5
• Molecular Weight: 717.68 g/mol
• Exact Mass: 716.25
• IUPAC Name: sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: Brc1cccc2cccnc12.C1CC2(CCN1)OCCO2.CC(C)(C)[O-].[Na+].c1cnc2c(N3CCC4(CC3)OCCO4)cccc2c1
• InChI: InChI=1S/C16H18N2O2.C9H6BrN.C7H13NO2.C4H9O.Na/c1-3-13-4-2-8-17-15(13)14(5-1)18-9-6-16(7-10-18)19-11-12-20-16;10-8-5-1-3-7-4-2-6-11-9(7)8;1-3-8-4-2-7(1)9-5-6-10-7;1-4(2,3)5;/h1-5,8H,6-7,9-12H2;1-6H;8H,1-6H2;1-3H3;/q;;;-1;+1
• InChIKey: KKUCFKGJGACGOJ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 101.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.68
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane?

The IUPAC name of sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane (CID 159163500) is sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane.

What is the SMILES notation for sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane?

The canonical SMILES for sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane is Brc1cccc2cccnc12.C1CC2(CCN1)OCCO2.CC(C)(C)[O-].[Na+].c1cnc2c(N3CCC4(CC3)OCCO4)cccc2c1.

What is the InChIKey of sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane?

The InChIKey is KKUCFKGJGACGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C9H6BrN.C7H13NO2.C4H9O.Na/c1-3-13-4-2-8-17-15(13)14(5-1)18-9-6-16(7-10-18)19-11-12-20-16;10-8-5-1-3-7-4-2-6-11-9(7)8;1-3-8-4-2-7(1)9-5-6-10-7;1-4(2,3)5;/h1-5,8H,6-7,9-12H2;1-6H;8H,1-6H2;1-3H3;/q;;;-1;+1.

What are the key properties of sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane?

sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 717.68 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;8-bromoquinoline;1,4-dioxa-8-azaspiro[4.5]decane;2-methylpropan-2-olate;8-quinolin-8-yl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 159163500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).