(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide

C81H76Br2N14O13S6 — CID 159833366

About (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide

(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide (PubChem CID 159833366) has the molecular formula C81H76Br2N14O13S6 and a molecular weight of 1805.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide
• PubChem CID: 159833366
• Molecular Formula: C81H76Br2N14O13S6
• Molecular Weight: 1805.79 g/mol
• Exact Mass: 1802.24
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide
• SMILES: CC(N)c1ccncc1.Cc1csc(-c2c(-c3cc[n+](CCCCCC(=O)ON4C(=O)CCC4=O)cc3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(-c2c(-c3ccncc3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(C(=O)c2nonc2C(=O)c2ccc(C)s2)c1.O=C(CCCCCBr)ON1C(=O)CCC1=O.[Br-]
• InChI: InChI=1S/C30H28N5O5S2.C20H14N4OS2.C14H10N2O3S2.C10H14BrNO4.C7H10N2.BrH/c1-18-16-22(41-17-18)26-27(31-28(21-8-7-19(2)42-21)30-29(26)32-40-33-30)20-11-14-34(15-12-20)13-5-3-4-6-25(38)39-35-23(36)9-10-24(35)37;1-11-9-15(26-10-11)16-17(13-5-7-21-8-6-13)22-18(14-4-3-12(2)27-14)20-19(16)23-25-24-20;1-7-5-10(20-6-7)14(18)12-11(15-19-16-12)13(17)9-4-3-8(2)21-9;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;1-6(8)7-2-4-9-5-3-7;/h7-8,11-12,14-17H,3-6,9-10,13H2,1-2H3;3-10H,1-2H3;3-6H,1-2H3;1-7H2;2-6H,8H2,1H3;1H/q+1;;;;;/p-1
• InChIKey: PAQFZDAAJPNCEP-UHFFFAOYSA-M
• XLogP: 14.49
• TPSA: 359.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.79
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide (CID 159833366) is (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide is CC(N)c1ccncc1.Cc1csc(-c2c(-c3cc[n+](CCCCCC(=O)ON4C(=O)CCC4=O)cc3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(-c2c(-c3ccncc3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(C(=O)c2nonc2C(=O)c2ccc(C)s2)c1.O=C(CCCCCBr)ON1C(=O)CCC1=O.[Br-].

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide?

The InChIKey is PAQFZDAAJPNCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28N5O5S2.C20H14N4OS2.C14H10N2O3S2.C10H14BrNO4.C7H10N2.BrH/c1-18-16-22(41-17-18)26-27(31-28(21-8-7-19(2)42-21)30-29(26)32-40-33-30)20-11-14-34(15-12-20)13-5-3-4-6-25(38)39-35-23(36)9-10-24(35)37;1-11-9-15(26-10-11)16-17(13-5-7-21-8-6-13)22-18(14-4-3-12(2)27-14)20-19(16)23-25-24-20;1-7-5-10(20-6-7)14(18)12-11(15-19-16-12)13(17)9-4-3-8(2)21-9;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;1-6(8)7-2-4-9-5-3-7;/h7-8,11-12,14-17H,3-6,9-10,13H2,1-2H3;3-10H,1-2H3;3-6H,1-2H3;1-7H2;2-6H,8H2,1H3;1H/q+1;;;;;/p-1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide?

(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide has a molecular weight of 1805.79 g/mol, XLogP of 14.49, 24 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide is sourced from PubChem (CID 159833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).