CID 161255417

C90H112BrN35NaO13S3- — CID 161255417

About CID 161255417

CID 161255417 (PubChem CID 161255417) has the molecular formula C90H112BrN35NaO13S3- and a molecular weight of 2091.21 g/mol.

Molecular Properties

• Compound Name: CID 161255417
• PubChem CID: 161255417
• Molecular Formula: C90H112BrN35NaO13S3-
• Molecular Weight: 2091.21 g/mol
• Exact Mass: 2088.74
• IUPAC Name: —
• SMILES: C.C.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(c3nc[c-]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+].[SH-]
• InChI: InChI=1S/C31H36N6O5S.C26H28N6O3S.C20H28N5O3.C11H8BrNO2.2CH4.H3N17.Na.H2S/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;1-14-16(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;1-15-11(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;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);2-6H,1H3;2*1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;;+1;/p-1/t19-,25+;16-,22+;14-,16+;;;;;;/m000....../s1
• InChIKey: VELNAMKYHGHORK-SBQLBMLASA-M
• XLogP: 14.34
• TPSA: 583.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.21
LogP ≤ 5	14.34
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': '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 161255417?

The IUPAC name of CID 161255417 (CID 161255417) is not available.

What is the SMILES notation for CID 161255417?

The canonical SMILES for CID 161255417 is C.C.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(c3nc[c-]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+].[SH-].

What is the InChIKey of CID 161255417?

The InChIKey is VELNAMKYHGHORK-SBQLBMLASA-M. The full InChI is InChI=1S/C31H36N6O5S.C26H28N6O3S.C20H28N5O3.C11H8BrNO2.2CH4.H3N17.Na.H2S/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;1-14-16(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;1-15-11(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;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);2-6H,1H3;2*1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;;+1;/p-1/t19-,25+;16-,22+;14-,16+;;;;;;/m000....../s1.

What are the key properties of CID 161255417?

CID 161255417 has a molecular weight of 2091.21 g/mol, XLogP of 14.34, 19 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161255417 is sourced from PubChem (CID 161255417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).