CID 159857542

C84H109BrN38NaO7S3- — CID 159857542

About CID 159857542

CID 159857542 (PubChem CID 159857542) has the molecular formula C84H109BrN38NaO7S3- and a molecular weight of 1962.15 g/mol.

Molecular Properties

• Compound Name: CID 159857542
• PubChem CID: 159857542
• Molecular Formula: C84H109BrN38NaO7S3-
• Molecular Weight: 1962.15 g/mol
• Exact Mass: 1959.76
• IUPAC Name: —
• SMILES: C.C.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5ccccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5ccccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Nc1cc(Br)c2ccccc2n1.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
• InChI: InChI=1S/C29H35N7O3S.C24H27N7OS.C20H28N5O3.C9H7BrN2.2CH4.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-12-35(13-10-29)26-32-16-22(25-31-11-14-36(25)26)40-21-15-23(30)33-20-8-6-5-7-19(20)21;1-15-21(26)24(14-32-15)6-9-30(10-7-24)23-28-13-19(22-27-8-11-31(22)23)33-18-12-20(25)29-17-5-3-2-4-16(17)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;10-7-5-9(11)12-8-4-2-1-3-6(7)8;;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11,14-16,18,24H,9-10,12-13,17H2,1-4H3,(H2,30,33)(H,34,37);2-5,8,11-13,15,21H,6-7,9-10,14,26H2,1H3,(H2,25,29);8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H,(H2,11,12);2*1H4;(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: WALJJTUSRRLCHF-YHLUNFASSA-M
• XLogP: 13.73
• TPSA: 582.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.15
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159857542?

The IUPAC name of CID 159857542 (CID 159857542) is not available.

What is the SMILES notation for CID 159857542?

The canonical SMILES for CID 159857542 is C.C.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5ccccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5ccccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Nc1cc(Br)c2ccccc2n1.[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 159857542?

The InChIKey is WALJJTUSRRLCHF-YHLUNFASSA-M. The full InChI is InChI=1S/C29H35N7O3S.C24H27N7OS.C20H28N5O3.C9H7BrN2.2CH4.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-12-35(13-10-29)26-32-16-22(25-31-11-14-36(25)26)40-21-15-23(30)33-20-8-6-5-7-19(20)21;1-15-21(26)24(14-32-15)6-9-30(10-7-24)23-28-13-19(22-27-8-11-31(22)23)33-18-12-20(25)29-17-5-3-2-4-16(17)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;10-7-5-9(11)12-8-4-2-1-3-6(7)8;;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11,14-16,18,24H,9-10,12-13,17H2,1-4H3,(H2,30,33)(H,34,37);2-5,8,11-13,15,21H,6-7,9-10,14,26H2,1H3,(H2,25,29);8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H,(H2,11,12);2*1H4;(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 159857542?

CID 159857542 has a molecular weight of 1962.15 g/mol, XLogP of 13.73, 16 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159857542 is sourced from PubChem (CID 159857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).