CID 158531790

C84H99BrF3N35NaO8S3- — CID 158531790

About CID 158531790

CID 158531790 (PubChem CID 158531790) has the molecular formula C84H99BrF3N35NaO8S3- and a molecular weight of 1983.04 g/mol.

Molecular Properties

• Compound Name: CID 158531790
• PubChem CID: 158531790
• Molecular Formula: C84H99BrF3N35NaO8S3-
• Molecular Weight: 1983.04 g/mol
• Exact Mass: 1980.66
• IUPAC Name: —
• SMILES: Brc1cccc2ncccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5ncccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5ncccc45)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/C29H34N6O3S.C24H26N6OS.C20H28N5O3.C9H6BrN.C2HF3O.H3N17.Na.H2S/c1-19-24(33-27(36)38-28(2,3)4)29(18-37-19)10-14-34(15-11-29)26-32-17-23(25-31-13-16-35(25)26)39-22-9-5-8-21-20(22)7-6-12-30-21;1-16-21(25)24(15-31-16)7-11-29(12-8-24)23-28-14-20(22-27-10-13-30(22)23)32-19-6-2-5-18-17(19)4-3-9-26-18;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;10-8-4-1-5-9-7(8)3-2-6-11-9;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-9,12-13,16-17,19,24H,10-11,14-15,18H2,1-4H3,(H,33,36);2-6,9-10,13-14,16,21H,7-8,11-12,15,25H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-6H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t19-,24+;16-,21+;14-,16+;;;;;/m000...../s1
• InChIKey: QRKCCRJTVJIDGW-PTOFNFTESA-M
• XLogP: 14.46
• TPSA: 521.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.04
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	5
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 158531790?

The IUPAC name of CID 158531790 (CID 158531790) is not available.

What is the SMILES notation for CID 158531790?

The canonical SMILES for CID 158531790 is Brc1cccc2ncccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5ncccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5ncccc45)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 158531790?

The InChIKey is QRKCCRJTVJIDGW-PTOFNFTESA-M. The full InChI is InChI=1S/C29H34N6O3S.C24H26N6OS.C20H28N5O3.C9H6BrN.C2HF3O.H3N17.Na.H2S/c1-19-24(33-27(36)38-28(2,3)4)29(18-37-19)10-14-34(15-11-29)26-32-17-23(25-31-13-16-35(25)26)39-22-9-5-8-21-20(22)7-6-12-30-21;1-16-21(25)24(15-31-16)7-11-29(12-8-24)23-28-14-20(22-27-10-13-30(22)23)32-19-6-2-5-18-17(19)4-3-9-26-18;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;10-8-4-1-5-9-7(8)3-2-6-11-9;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-9,12-13,16-17,19,24H,10-11,14-15,18H2,1-4H3,(H,33,36);2-6,9-10,13-14,16,21H,7-8,11-12,15,25H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-6H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t19-,24+;16-,21+;14-,16+;;;;;/m000...../s1.

What are the key properties of CID 158531790?

CID 158531790 has a molecular weight of 1983.04 g/mol, XLogP of 14.46, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158531790 is sourced from PubChem (CID 158531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).