CID 167590681

C82H107ClF4N35NaO8S3 — CID 167590681

About CID 167590681

CID 167590681 (PubChem CID 167590681) has the molecular formula C82H107ClF4N35NaO8S3 and a molecular weight of 1942.64 g/mol.

Molecular Properties

• Compound Name: CID 167590681
• PubChem CID: 167590681
• Molecular Formula: C82H107ClF4N35NaO8S3
• Molecular Weight: 1942.64 g/mol
• Exact Mass: 1940.78
• IUPAC Name: —
• SMILES: C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4CCC5)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4CCC5)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccnc2c1CCC2.O=CC(F)(F)F.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+]
• InChI: InChI=1S/C28H36N6O3S.C23H28N6OS.C20H29N5O3S.C8H8ClN.C2HF3O.CH3F.H3N17.Na/c1-18-23(32-26(35)37-27(2,3)4)28(17-36-18)9-13-33(14-10-28)25-31-16-22(24-30-12-15-34(24)25)38-21-8-11-29-20-7-5-6-19(20)21;1-15-20(24)23(14-30-15)6-10-28(11-7-23)22-27-13-19(21-26-9-12-29(21)22)31-18-5-8-25-17-4-2-3-16(17)18;1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;9-7-4-5-10-8-3-1-2-6(7)8;3-2(4,5)1-6;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h8,11-12,15-16,18,23H,5-7,9-10,13-14,17H2,1-4H3,(H,32,35);5,8-9,12-13,15,20H,2-4,6-7,10-11,14,24H2,1H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);4-5H,1-3H2;1H;1H3;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;;;+1/p-1/t18-,23+;15-,20+;13-,15+;;;;;/m000...../s1/i;;;;;1D
• InChIKey: IJVYJFUBWPZYJV-LCGIFVOISA-M
• XLogP: 13.32
• TPSA: 521.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.64
LogP ≤ 5	13.32
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': '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 167590681?

The IUPAC name of CID 167590681 (CID 167590681) is not available.

What is the SMILES notation for CID 167590681?

The canonical SMILES for CID 167590681 is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4CCC5)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4CCC5)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccnc2c1CCC2.O=CC(F)(F)F.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].

What is the InChIKey of CID 167590681?

The InChIKey is IJVYJFUBWPZYJV-LCGIFVOISA-M. The full InChI is InChI=1S/C28H36N6O3S.C23H28N6OS.C20H29N5O3S.C8H8ClN.C2HF3O.CH3F.H3N17.Na/c1-18-23(32-26(35)37-27(2,3)4)28(17-36-18)9-13-33(14-10-28)25-31-16-22(24-30-12-15-34(24)25)38-21-8-11-29-20-7-5-6-19(20)21;1-15-20(24)23(14-30-15)6-10-28(11-7-23)22-27-13-19(21-26-9-12-29(21)22)31-18-5-8-25-17-4-2-3-16(17)18;1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;9-7-4-5-10-8-3-1-2-6(7)8;3-2(4,5)1-6;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h8,11-12,15-16,18,23H,5-7,9-10,13-14,17H2,1-4H3,(H,32,35);5,8-9,12-13,15,20H,2-4,6-7,10-11,14,24H2,1H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);4-5H,1-3H2;1H;1H3;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;;;+1/p-1/t18-,23+;15-,20+;13-,15+;;;;;/m000...../s1/i;;;;;1D;;.

What are the key properties of CID 167590681?

CID 167590681 has a molecular weight of 1942.64 g/mol, XLogP of 13.32, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167590681 is sourced from PubChem (CID 167590681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).