CID 161190945

C74H81N22O8P2S4+ — CID 161190945

About CID 161190945

CID 161190945 (PubChem CID 161190945) has the molecular formula C74H81N22O8P2S4+ and a molecular weight of 1602.85 g/mol.

Molecular Properties

• Compound Name: CID 161190945
• PubChem CID: 161190945
• Molecular Formula: C74H81N22O8P2S4+
• Molecular Weight: 1602.85 g/mol
• Exact Mass: 1601.53
• IUPAC Name: —
• SMILES: NCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)CCS)cc3)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)CCSSc4ccccn4)cc3)cc2)c2[nH]cnc2n1.[2H][3H].[2H][P+](P)=S.[H][3H]
• InChI: InChI=1S/C29H28N8O3S2.C24H25N7O3S.C21H21N7O2.H2P2S.2H2/c30-29-36-26-25(34-18-35-26)28(37-29)40-17-21-6-4-19(5-7-21)16-33-27(39)22-10-8-20(9-11-22)15-32-23(38)12-14-41-42-24-3-1-2-13-31-24;25-24-30-21-20(28-14-29-21)23(31-24)34-13-17-3-1-15(2-4-17)12-27-22(33)18-7-5-16(6-8-18)11-26-19(32)9-10-35;22-9-13-5-7-16(8-6-13)19(29)24-10-14-1-3-15(4-2-14)11-30-20-17-18(26-12-25-17)27-21(23)28-20;1-2-3;;/h1-11,13,18H,12,14-17H2,(H,32,38)(H,33,39)(H3,30,34,35,36,37);1-8,14,35H,9-13H2,(H,26,32)(H,27,33)(H3,25,28,29,30,31);1-8,12H,9-11,22H2,(H,24,29)(H3,23,25,26,27,28);1H2;2*1H/p+1/i;;;;1+2D;1+2/hD
• InChIKey: KCERPEPQDCJPFR-JIJFVHCKSA-O
• XLogP: 9.98
• TPSA: 453.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.85
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161190945?

The IUPAC name of CID 161190945 (CID 161190945) is not available.

What is the SMILES notation for CID 161190945?

The canonical SMILES for CID 161190945 is NCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)CCS)cc3)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)CCSSc4ccccn4)cc3)cc2)c2[nH]cnc2n1.[2H][3H].[2H][P+](P)=S.[H][3H].

What is the InChIKey of CID 161190945?

The InChIKey is KCERPEPQDCJPFR-JIJFVHCKSA-O. The full InChI is InChI=1S/C29H28N8O3S2.C24H25N7O3S.C21H21N7O2.H2P2S.2H2/c30-29-36-26-25(34-18-35-26)28(37-29)40-17-21-6-4-19(5-7-21)16-33-27(39)22-10-8-20(9-11-22)15-32-23(38)12-14-41-42-24-3-1-2-13-31-24;25-24-30-21-20(28-14-29-21)23(31-24)34-13-17-3-1-15(2-4-17)12-27-22(33)18-7-5-16(6-8-18)11-26-19(32)9-10-35;22-9-13-5-7-16(8-6-13)19(29)24-10-14-1-3-15(4-2-14)11-30-20-17-18(26-12-25-17)27-21(23)28-20;1-2-3;;/h1-11,13,18H,12,14-17H2,(H,32,38)(H,33,39)(H3,30,34,35,36,37);1-8,14,35H,9-13H2,(H,26,32)(H,27,33)(H3,25,28,29,30,31);1-8,12H,9-11,22H2,(H,24,29)(H3,23,25,26,27,28);1H2;2*1H/p+1/i;;;;1+2D;1+2/hD.

What are the key properties of CID 161190945?

CID 161190945 has a molecular weight of 1602.85 g/mol, XLogP of 9.98, 30 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161190945 is sourced from PubChem (CID 161190945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).