CID 158980510

C87H96BrF3N38NaO8S3- — CID 158980510

About CID 158980510

CID 158980510 (PubChem CID 158980510) has the molecular formula C87H96BrF3N38NaO8S3- and a molecular weight of 2058.07 g/mol.

Molecular Properties

• Compound Name: CID 158980510
• PubChem CID: 158980510
• 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(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.N#Cc1ccc2c(Br)ccnc2c1.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)41-23-7-10-32-22-15-20(16-31)5-6-21(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)34-20-4-7-28-19-12-17(13-26)2-3-18(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;11-9-3-4-13-10-5-7(6-12)1-2-8(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: NDKSEAAIDBRXBJ-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 158980510?

The IUPAC name of CID 158980510 (CID 158980510) is not available.

What is the SMILES notation for CID 158980510?

The canonical SMILES for CID 158980510 is C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.N#Cc1ccc2c(Br)ccnc2c1.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 158980510?

The InChIKey is NDKSEAAIDBRXBJ-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)41-23-7-10-32-22-15-20(16-31)5-6-21(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)34-20-4-7-28-19-12-17(13-26)2-3-18(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;11-9-3-4-13-10-5-7(6-12)1-2-8(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 158980510?

CID 158980510 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 158980510 is sourced from PubChem (CID 158980510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).