CID 158709146

C84H96BrCl3F3N35NaO8S3- — CID 158709146

About CID 158709146

CID 158709146 (PubChem CID 158709146) has the molecular formula C84H96BrCl3F3N35NaO8S3- and a molecular weight of 2086.38 g/mol.

Molecular Properties

• Compound Name: CID 158709146
• PubChem CID: 158709146
• Molecular Formula: C84H96BrCl3F3N35NaO8S3-
• Molecular Weight: 2086.38 g/mol
• Exact Mass: 2082.54
• 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(Cl)ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(Cl)ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccc2c(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/C29H33ClN6O3S.C24H25ClN6OS.C20H28N5O3.C9H5BrClN.C2HF3O.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)8-12-35(13-9-29)26-33-16-23(25-32-11-14-36(25)26)40-22-7-10-31-21-15-19(30)5-6-20(21)22;1-15-21(26)24(14-32-15)5-9-30(10-6-24)23-29-13-20(22-28-8-11-31(22)23)33-19-4-7-27-18-12-16(25)2-3-17(18)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;10-8-3-4-12-9-5-6(11)1-2-7(8)9;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-11,14-16,18,24H,8-9,12-13,17H2,1-4H3,(H,34,37);2-4,7-8,11-13,15,21H,5-6,9-10,14,26H2,1H3;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/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1
• InChIKey: FVGRTOWKGXXDMS-VRIDBCFMSA-M
• XLogP: 16.42
• TPSA: 521.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.38
LogP ≤ 5	16.42
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 158709146?

The IUPAC name of CID 158709146 (CID 158709146) is not available.

What is the SMILES notation for CID 158709146?

The canonical SMILES for CID 158709146 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(Cl)ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(Cl)ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccc2c(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 158709146?

The InChIKey is FVGRTOWKGXXDMS-VRIDBCFMSA-M. The full InChI is InChI=1S/C29H33ClN6O3S.C24H25ClN6OS.C20H28N5O3.C9H5BrClN.C2HF3O.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)8-12-35(13-9-29)26-33-16-23(25-32-11-14-36(25)26)40-22-7-10-31-21-15-19(30)5-6-20(21)22;1-15-21(26)24(14-32-15)5-9-30(10-6-24)23-29-13-20(22-28-8-11-31(22)23)33-19-4-7-27-18-12-16(25)2-3-17(18)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;10-8-3-4-12-9-5-6(11)1-2-7(8)9;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-11,14-16,18,24H,8-9,12-13,17H2,1-4H3,(H,34,37);2-4,7-8,11-13,15,21H,5-6,9-10,14,26H2,1H3;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/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1.

What are the key properties of CID 158709146?

CID 158709146 has a molecular weight of 2086.38 g/mol, XLogP of 16.42, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158709146 is sourced from PubChem (CID 158709146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).