CID 158120263

C87H96BrF3N38NaO8S3- — CID 158120263

About CID 158120263

CID 158120263 (PubChem CID 158120263) has the molecular formula C87H96BrF3N38NaO8S3- and a molecular weight of 2058.07 g/mol.

Molecular Properties

• Compound Name: CID 158120263
• PubChem CID: 158120263
• Molecular Formula: C87H96BrF3N38NaO8S3-
• Molecular Weight: 2058.07 g/mol
• Exact Mass: 2055.65
• IUPAC Name: —
• SMILES: C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5ccc(C#N)cc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5ccc(C#N)cc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.N#Cc1ccc2nccc(Br)c2c1.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
• InChI: InChI=1S/C30H33N7O3S.C25H25N7OS.C20H28N5O3.C10H5BrN2.C2HF3O.H3N17.Na.H2S/c1-19-25(35-28(38)40-29(2,3)4)30(18-39-19)8-12-36(13-9-30)27-34-17-24(26-33-11-14-37(26)27)41-23-7-10-32-22-6-5-20(16-31)15-21(22)23;1-16-22(27)25(15-33-16)5-9-31(10-6-25)24-30-14-21(23-29-8-11-32(23)24)34-20-4-7-28-19-3-2-17(13-26)12-18(19)20;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;11-9-3-4-13-10-2-1-7(6-12)5-8(9)10;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-11,14-15,17,19,25H,8-9,12-13,18H2,1-4H3,(H,35,38);2-4,7-8,11-12,14,16,22H,5-6,9-10,15,27H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t19-,25+;16-,22+;14-,16+;;;;;/m000...../s1
• InChIKey: JBPYJPPEWMYCEX-BJDZUHJLSA-M
• XLogP: 14.07
• TPSA: 593.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.07
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158120263?

The IUPAC name of CID 158120263 (CID 158120263) is not available.

What is the SMILES notation for CID 158120263?

The canonical SMILES for CID 158120263 is C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5ccc(C#N)cc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5ccc(C#N)cc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.N#Cc1ccc2nccc(Br)c2c1.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-].

What is the InChIKey of CID 158120263?

The InChIKey is JBPYJPPEWMYCEX-BJDZUHJLSA-M. The full InChI is InChI=1S/C30H33N7O3S.C25H25N7OS.C20H28N5O3.C10H5BrN2.C2HF3O.H3N17.Na.H2S/c1-19-25(35-28(38)40-29(2,3)4)30(18-39-19)8-12-36(13-9-30)27-34-17-24(26-33-11-14-37(26)27)41-23-7-10-32-22-6-5-20(16-31)15-21(22)23;1-16-22(27)25(15-33-16)5-9-31(10-6-25)24-30-14-21(23-29-8-11-32(23)24)34-20-4-7-28-19-3-2-17(13-26)12-18(19)20;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;11-9-3-4-13-10-2-1-7(6-12)5-8(9)10;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-11,14-15,17,19,25H,8-9,12-13,18H2,1-4H3,(H,35,38);2-4,7-8,11-12,14,16,22H,5-6,9-10,15,27H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t19-,25+;16-,22+;14-,16+;;;;;/m000...../s1.

What are the key properties of CID 158120263?

CID 158120263 has a molecular weight of 2058.07 g/mol, XLogP of 14.07, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158120263 is sourced from PubChem (CID 158120263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).