CID 159881100

C78H96BrF3N38NaO8S3- — CID 159881100

About CID 159881100

CID 159881100 (PubChem CID 159881100) has the molecular formula C78H96BrF3N38NaO8S3- and a molecular weight of 1949.97 g/mol.

Molecular Properties

• Compound Name: CID 159881100
• PubChem CID: 159881100
• Molecular Formula: C78H96BrF3N38NaO8S3-
• Molecular Weight: 1949.97 g/mol
• Exact Mass: 1947.65
• IUPAC Name: —
• SMILES: Brc1ccnc2[nH]ccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5[nH]ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5[nH]ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.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/C27H33N7O3S.C22H25N7OS.C20H28N5O3.C7H5BrN2.C2HF3O.H3N17.Na.H2S/c1-17-21(32-25(35)37-26(2,3)4)27(16-36-17)7-12-33(13-8-27)24-31-15-20(23-30-11-14-34(23)24)38-19-6-10-29-22-18(19)5-9-28-22;1-14-18(23)22(13-30-14)4-9-28(10-5-22)21-27-12-17(20-26-8-11-29(20)21)31-16-3-7-25-19-15(16)2-6-24-19;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;8-6-2-4-10-7-5(6)1-3-9-7;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-6,9-11,14-15,17,21H,7-8,12-13,16H2,1-4H3,(H,28,29)(H,32,35);2-3,6-8,11-12,14,18H,4-5,9-10,13,23H2,1H3,(H,24,25);8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-4H,(H,9,10);1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t17-,21+;14-,18+;14-,16+;;;;;/m000...../s1
• InChIKey: GWHRGBHBTQCPBQ-KKIXNRCLSA-M
• XLogP: 12.44
• TPSA: 569.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.97
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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 159881100?

The IUPAC name of CID 159881100 (CID 159881100) is not available.

What is the SMILES notation for CID 159881100?

The canonical SMILES for CID 159881100 is Brc1ccnc2[nH]ccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5[nH]ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5[nH]ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.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 159881100?

The InChIKey is GWHRGBHBTQCPBQ-KKIXNRCLSA-M. The full InChI is InChI=1S/C27H33N7O3S.C22H25N7OS.C20H28N5O3.C7H5BrN2.C2HF3O.H3N17.Na.H2S/c1-17-21(32-25(35)37-26(2,3)4)27(16-36-17)7-12-33(13-8-27)24-31-15-20(23-30-11-14-34(23)24)38-19-6-10-29-22-18(19)5-9-28-22;1-14-18(23)22(13-30-14)4-9-28(10-5-22)21-27-12-17(20-26-8-11-29(20)21)31-16-3-7-25-19-15(16)2-6-24-19;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;8-6-2-4-10-7-5(6)1-3-9-7;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-6,9-11,14-15,17,21H,7-8,12-13,16H2,1-4H3,(H,28,29)(H,32,35);2-3,6-8,11-12,14,18H,4-5,9-10,13,23H2,1H3,(H,24,25);8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-4H,(H,9,10);1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t17-,21+;14-,18+;14-,16+;;;;;/m000...../s1.

What are the key properties of CID 159881100?

CID 159881100 has a molecular weight of 1949.97 g/mol, XLogP of 12.44, 16 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159881100 is sourced from PubChem (CID 159881100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).