CID 167637498

C82H97BrN35NaO7S3 — CID 167637498

About CID 167637498

CID 167637498 (PubChem CID 167637498) has the molecular formula C82H97BrN35NaO7S3 and a molecular weight of 1884.01 g/mol.

Molecular Properties

• Compound Name: CID 167637498
• PubChem CID: 167637498
• Molecular Formula: C82H97BrN35NaO7S3
• Molecular Weight: 1884.01 g/mol
• Exact Mass: 1881.66
• IUPAC Name: —
• SMILES: Brc1cncc2ccccc12.C[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.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/C29H34N6O3S.C24H26N6OS.C20H29N5O3S.C9H6BrN.H3N17.Na/c1-19-24(33-27(36)38-28(2,3)4)29(18-37-19)9-12-34(13-10-29)26-32-17-23(25-31-11-14-35(25)26)39-22-16-30-15-20-7-5-6-8-21(20)22;1-16-21(25)24(15-31-16)6-9-29(10-7-24)23-28-14-20(22-27-8-11-30(22)23)32-19-13-26-12-17-4-2-3-5-18(17)19;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;10-9-6-11-5-7-3-1-2-4-8(7)9;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h5-8,11,14-17,19,24H,9-10,12-13,18H2,1-4H3,(H,33,36);2-5,8,11-14,16,21H,6-7,9-10,15,25H2,1H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);1-6H;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;+1/p-1/t19-,24+;16-,21+;13-,15+;;;/m000.../s1
• InChIKey: ORKAINITLLPSLB-MPQIDRRUSA-M
• XLogP: 14.09
• TPSA: 504.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.01
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167637498?

The IUPAC name of CID 167637498 (CID 167637498) is not available.

What is the SMILES notation for CID 167637498?

The canonical SMILES for CID 167637498 is Brc1cncc2ccccc12.C[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.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 167637498?

The InChIKey is ORKAINITLLPSLB-MPQIDRRUSA-M. The full InChI is InChI=1S/C29H34N6O3S.C24H26N6OS.C20H29N5O3S.C9H6BrN.H3N17.Na/c1-19-24(33-27(36)38-28(2,3)4)29(18-37-19)9-12-34(13-10-29)26-32-17-23(25-31-11-14-35(25)26)39-22-16-30-15-20-7-5-6-8-21(20)22;1-16-21(25)24(15-31-16)6-9-29(10-7-24)23-28-14-20(22-27-8-11-30(22)23)32-19-13-26-12-17-4-2-3-5-18(17)19;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;10-9-6-11-5-7-3-1-2-4-8(7)9;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h5-8,11,14-17,19,24H,9-10,12-13,18H2,1-4H3,(H,33,36);2-5,8,11-14,16,21H,6-7,9-10,15,25H2,1H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);1-6H;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;+1/p-1/t19-,24+;16-,21+;13-,15+;;;/m000.../s1.

What are the key properties of CID 167637498?

CID 167637498 has a molecular weight of 1884.01 g/mol, XLogP of 14.09, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167637498 is sourced from PubChem (CID 167637498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).