CID 158842821

C87H105BrN38NaO8S3- — CID 158842821

About CID 158842821

CID 158842821 (PubChem CID 158842821) has the molecular formula C87H105BrN38NaO8S3- and a molecular weight of 2010.15 g/mol.

Molecular Properties

• Compound Name: CID 158842821
• PubChem CID: 158842821
• Molecular Formula: C87H105BrN38NaO8S3-
• Molecular Weight: 2010.15 g/mol
• Exact Mass: 2007.72
• IUPAC Name: —
• SMILES: 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(Sc4ccnc5c(C#N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(N)=O)cccc45)c4nccn34)CC2)[C@@H]1N.N#Cc1cccc2c(Br)ccnc12.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
• InChI: InChI=1S/C30H33N7O3S.C25H27N7O2S.C20H28N5O3.C10H5BrN2.2CH4.H3N17.Na.H2S/c1-19-25(35-28(38)40-29(2,3)4)30(18-39-19)9-13-36(14-10-30)27-34-17-23(26-33-12-15-37(26)27)41-22-8-11-32-24-20(16-31)6-5-7-21(22)24;1-15-21(26)25(14-34-15)6-10-31(11-7-25)24-30-13-19(23-29-9-12-32(23)24)35-18-5-8-28-20-16(18)3-2-4-17(20)22(27)33;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;11-9-4-5-13-10-7(6-12)2-1-3-8(9)10;;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15,17,19,25H,9-10,13-14,18H2,1-4H3,(H,35,38);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H2,27,33);8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;2*1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;;+1;/p-1/t19-,25+;15-,21+;14-,16+;;;;;;/m000....../s1
• InChIKey: QASFWJAFMBDWNK-UQLAVFJWSA-M
• XLogP: 13.82
• TPSA: 595.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.15
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	6
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 158842821?

The IUPAC name of CID 158842821 (CID 158842821) is not available.

What is the SMILES notation for CID 158842821?

The canonical SMILES for CID 158842821 is 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(Sc4ccnc5c(C#N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(N)=O)cccc45)c4nccn34)CC2)[C@@H]1N.N#Cc1cccc2c(Br)ccnc12.[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 158842821?

The InChIKey is QASFWJAFMBDWNK-UQLAVFJWSA-M. The full InChI is InChI=1S/C30H33N7O3S.C25H27N7O2S.C20H28N5O3.C10H5BrN2.2CH4.H3N17.Na.H2S/c1-19-25(35-28(38)40-29(2,3)4)30(18-39-19)9-13-36(14-10-30)27-34-17-23(26-33-12-15-37(26)27)41-22-8-11-32-24-20(16-31)6-5-7-21(22)24;1-15-21(26)25(14-34-15)6-10-31(11-7-25)24-30-13-19(23-29-9-12-32(23)24)35-18-5-8-28-20-16(18)3-2-4-17(20)22(27)33;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;11-9-4-5-13-10-7(6-12)2-1-3-8(9)10;;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15,17,19,25H,9-10,13-14,18H2,1-4H3,(H,35,38);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H2,27,33);8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;2*1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;;+1;/p-1/t19-,25+;15-,21+;14-,16+;;;;;;/m000....../s1.

What are the key properties of CID 158842821?

CID 158842821 has a molecular weight of 2010.15 g/mol, XLogP of 13.82, 17 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158842821 is sourced from PubChem (CID 158842821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).