CID 157115347

C78H100BrN35NaO7S6- — CID 157115347

About CID 157115347

CID 157115347 (PubChem CID 157115347) has the molecular formula C78H100BrN35NaO7S6- and a molecular weight of 1935.19 g/mol.

Molecular Properties

• Compound Name: CID 157115347
• PubChem CID: 157115347
• Molecular Formula: C78H100BrN35NaO7S6-
• Molecular Weight: 1935.19 g/mol
• Exact Mass: 1932.60
• IUPAC Name: —
• SMILES: Brc1cccc2cnsc12.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(Sc4cccc5cnsc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5cnsc45)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/C27H32N6O3S2.C22H24N6OS2.C20H28N5O3.C7H4BrNS.2CH4.H3N17.Na.H2S/c1-17-22(31-25(34)36-26(2,3)4)27(16-35-17)8-11-32(12-9-27)24-29-15-20(23-28-10-13-33(23)24)37-19-7-5-6-18-14-30-38-21(18)19;1-14-19(23)22(13-29-14)5-8-27(9-6-22)21-25-12-17(20-24-7-10-28(20)21)30-16-4-2-3-15-11-26-31-18(15)16;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;8-6-3-1-2-5-4-9-10-7(5)6;;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10,13-15,17,22H,8-9,11-12,16H2,1-4H3,(H,31,34);2-4,7,10-12,14,19H,5-6,8-9,13,23H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-4H;2*1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;;+1;/p-1/t17-,22+;14-,19+;14-,16+;;;;;;/m000....../s1
• InChIKey: VEYVESVTSFILFR-UAUMAAIDSA-M
• XLogP: 15.17
• TPSA: 504.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.19
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	5
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 157115347?

The IUPAC name of CID 157115347 (CID 157115347) is not available.

What is the SMILES notation for CID 157115347?

The canonical SMILES for CID 157115347 is Brc1cccc2cnsc12.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(Sc4cccc5cnsc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5cnsc45)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 157115347?

The InChIKey is VEYVESVTSFILFR-UAUMAAIDSA-M. The full InChI is InChI=1S/C27H32N6O3S2.C22H24N6OS2.C20H28N5O3.C7H4BrNS.2CH4.H3N17.Na.H2S/c1-17-22(31-25(34)36-26(2,3)4)27(16-35-17)8-11-32(12-9-27)24-29-15-20(23-28-10-13-33(23)24)37-19-7-5-6-18-14-30-38-21(18)19;1-14-19(23)22(13-29-14)5-8-27(9-6-22)21-25-12-17(20-24-7-10-28(20)21)30-16-4-2-3-15-11-26-31-18(15)16;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;8-6-3-1-2-5-4-9-10-7(5)6;;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10,13-15,17,22H,8-9,11-12,16H2,1-4H3,(H,31,34);2-4,7,10-12,14,19H,5-6,8-9,13,23H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-4H;2*1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;;+1;/p-1/t17-,22+;14-,19+;14-,16+;;;;;;/m000....../s1.

What are the key properties of CID 157115347?

CID 157115347 has a molecular weight of 1935.19 g/mol, XLogP of 15.17, 16 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157115347 is sourced from PubChem (CID 157115347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).