CID 159147555

C83H105BrN38NaO7S3- — CID 159147555

About CID 159147555

CID 159147555 (PubChem CID 159147555) has the molecular formula C83H105BrN38NaO7S3- and a molecular weight of 1946.11 g/mol.

Molecular Properties

• Compound Name: CID 159147555
• PubChem CID: 159147555
• Molecular Formula: C83H105BrN38NaO7S3-
• Molecular Weight: 1946.11 g/mol
• Exact Mass: 1943.73
• IUPAC Name: —
• SMILES: 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(N)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Nc1cccc2c(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/C29H35N7O3S.C24H27N7OS.C20H28N5O3.C9H7BrN2.CH4.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;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;10-7-4-5-12-9-6(7)2-1-3-8(9)11;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17,30H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,25-26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H,11H2;1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1
• InChIKey: OFUIZRNHXZSFIB-VRIDBCFMSA-M
• XLogP: 13.09
• TPSA: 582.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.11
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 159147555?

The IUPAC name of CID 159147555 (CID 159147555) is not available.

What is the SMILES notation for CID 159147555?

The canonical SMILES for CID 159147555 is 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(N)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Nc1cccc2c(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 159147555?

The InChIKey is OFUIZRNHXZSFIB-VRIDBCFMSA-M. The full InChI is InChI=1S/C29H35N7O3S.C24H27N7OS.C20H28N5O3.C9H7BrN2.CH4.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;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;10-7-4-5-12-9-6(7)2-1-3-8(9)11;;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17,30H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,25-26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H,11H2;1H4;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1.

What are the key properties of CID 159147555?

CID 159147555 has a molecular weight of 1946.11 g/mol, XLogP of 13.09, 16 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159147555 is sourced from PubChem (CID 159147555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).