CID 167644331

C88H103BrN35NaO13S3 — CID 167644331

About CID 167644331

CID 167644331 (PubChem CID 167644331) has the molecular formula C88H103BrN35NaO13S3 and a molecular weight of 2058.12 g/mol.

Molecular Properties

• Compound Name: CID 167644331
• PubChem CID: 167644331
• Molecular Formula: C88H103BrN35NaO13S3
• Molecular Weight: 2058.12 g/mol
• Exact Mass: 2055.67
• IUPAC Name: —
• SMILES: COC(=O)c1cccc2c(Br)ccnc12.COC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc12.COC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc12.C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+]
• InChI: InChI=1S/C31H36N6O5S.C26H28N6O3S.C20H29N5O3S.C11H8BrNO2.H3N17.Na/c1-19-25(35-29(39)42-30(2,3)4)31(18-41-19)10-14-36(15-11-31)28-34-17-23(26-33-13-16-37(26)28)43-22-9-12-32-24-20(22)7-6-8-21(24)27(38)40-5;1-16-22(27)26(15-35-16)7-11-31(12-8-26)25-30-14-20(23-29-10-13-32(23)25)36-19-6-9-28-21-17(19)4-3-5-18(21)24(33)34-2;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;1-15-11(14)8-4-2-3-7-9(12)5-6-13-10(7)8;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h6-9,12-13,16-17,19,25H,10-11,14-15,18H2,1-5H3,(H,35,39);3-6,9-10,13-14,16,22H,7-8,11-12,15,27H2,1-2H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);2-6H,1H3;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;+1/p-1/t19-,25+;16-,22+;13-,15+;;;/m000.../s1
• InChIKey: PQALQDIZJSHRFQ-WHBVSARKSA-M
• XLogP: 13.44
• TPSA: 583.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.12
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 167644331?

The IUPAC name of CID 167644331 (CID 167644331) is not available.

What is the SMILES notation for CID 167644331?

The canonical SMILES for CID 167644331 is COC(=O)c1cccc2c(Br)ccnc12.COC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc12.COC(=O)c1cccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccnc12.C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[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 167644331?

The InChIKey is PQALQDIZJSHRFQ-WHBVSARKSA-M. The full InChI is InChI=1S/C31H36N6O5S.C26H28N6O3S.C20H29N5O3S.C11H8BrNO2.H3N17.Na/c1-19-25(35-29(39)42-30(2,3)4)31(18-41-19)10-14-36(15-11-31)28-34-17-23(26-33-13-16-37(26)28)43-22-9-12-32-24-20(22)7-6-8-21(24)27(38)40-5;1-16-22(27)26(15-35-16)7-11-31(12-8-26)25-30-14-20(23-29-10-13-32(23)25)36-19-6-9-28-21-17(19)4-3-5-18(21)24(33)34-2;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;1-15-11(14)8-4-2-3-7-9(12)5-6-13-10(7)8;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h6-9,12-13,16-17,19,25H,10-11,14-15,18H2,1-5H3,(H,35,39);3-6,9-10,13-14,16,22H,7-8,11-12,15,27H2,1-2H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);2-6H,1H3;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;+1/p-1/t19-,25+;16-,22+;13-,15+;;;/m000.../s1.

What are the key properties of CID 167644331?

CID 167644331 has a molecular weight of 2058.12 g/mol, XLogP of 13.44, 19 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167644331 is sourced from PubChem (CID 167644331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).