CID 162066300

C87H105BrF3N35NaO8S3- — CID 162066300

About CID 162066300

CID 162066300 (PubChem CID 162066300) has the molecular formula C87H105BrF3N35NaO8S3- and a molecular weight of 2025.12 g/mol.

Molecular Properties

• Compound Name: CID 162066300
• PubChem CID: 162066300
• Molecular Formula: C87H105BrF3N35NaO8S3-
• Molecular Weight: 2025.12 g/mol
• Exact Mass: 2022.71
• IUPAC Name: —
• SMILES: C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Cc1ccc2c(Br)ccnc2c1.Cc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc2c1.Cc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)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/C30H36N6O3S.C25H28N6OS.C20H28N5O3.C10H8BrN.C2HF3O.H3N17.Na.H2S/c1-19-6-7-21-22(16-19)31-11-8-23(21)40-24-17-33-27(36-15-12-32-26(24)36)35-13-9-30(10-14-35)18-38-20(2)25(30)34-28(37)39-29(3,4)5;1-16-3-4-18-19(13-16)27-8-5-20(18)33-21-14-29-24(31-12-9-28-23(21)31)30-10-6-25(7-11-30)15-32-17(2)22(25)26;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;1-7-2-3-8-9(11)4-5-12-10(8)6-7;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h6-8,11-12,15-17,20,25H,9-10,13-14,18H2,1-5H3,(H,34,37);3-5,8-9,12-14,17,22H,6-7,10-11,15,26H2,1-2H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);2-6H,1H3;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t20-,25+;17-,22+;14-,16+;;;;;/m000...../s1
• InChIKey: WYLCGFNHLWIRDD-MADTWUTRSA-M
• XLogP: 15.38
• 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	2025.12
LogP ≤ 5	15.38
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 162066300?

The IUPAC name of CID 162066300 (CID 162066300) is not available.

What is the SMILES notation for CID 162066300?

The canonical SMILES for CID 162066300 is C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Cc1ccc2c(Br)ccnc2c1.Cc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc2c1.Cc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)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 162066300?

The InChIKey is WYLCGFNHLWIRDD-MADTWUTRSA-M. The full InChI is InChI=1S/C30H36N6O3S.C25H28N6OS.C20H28N5O3.C10H8BrN.C2HF3O.H3N17.Na.H2S/c1-19-6-7-21-22(16-19)31-11-8-23(21)40-24-17-33-27(36-15-12-32-26(24)36)35-13-9-30(10-14-35)18-38-20(2)25(30)34-28(37)39-29(3,4)5;1-16-3-4-18-19(13-16)27-8-5-20(18)33-21-14-29-24(31-12-9-28-23(21)31)30-10-6-25(7-11-30)15-32-17(2)22(25)26;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;1-7-2-3-8-9(11)4-5-12-10(8)6-7;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h6-8,11-12,15-17,20,25H,9-10,13-14,18H2,1-5H3,(H,34,37);3-5,8-9,12-14,17,22H,6-7,10-11,15,26H2,1-2H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);2-6H,1H3;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t20-,25+;17-,22+;14-,16+;;;;;/m000...../s1.

What are the key properties of CID 162066300?

CID 162066300 has a molecular weight of 2025.12 g/mol, XLogP of 15.38, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162066300 is sourced from PubChem (CID 162066300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).