CID 158494089

C109H118BN9NaO18 — CID 158494089

About CID 158494089

CID 158494089 (PubChem CID 158494089) has the molecular formula C109H118BN9NaO18 and a molecular weight of 1875.99 g/mol.

Molecular Properties

• Compound Name: CID 158494089
• PubChem CID: 158494089
• Molecular Formula: C109H118BN9NaO18
• Molecular Weight: 1875.99 g/mol
• Exact Mass: 1874.86
• IUPAC Name: —
• SMILES: CCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.[B].[H-].[Na+]
• InChI: InChI=1S/C55H60N4O9.C54H57N5O9.B.Na.H/c1-7-19-64-21-22-65-20-18-57(54(62)68-55(3,4)5)42-25-36(33-66-49-31-46-45(23-35(49)2)53(61)59-43(32-56-46)28-40-13-9-11-15-48(40)59)24-37(26-42)34-67-51-29-38-16-17-41-27-39-12-8-10-14-47(39)58(41)52(60)44(38)30-50(51)63-6;1-7-17-64-19-20-65-18-16-57(53(62)68-54(3,4)5)39-23-35(32-66-48-28-44-42(21-34(48)2)51(60)58-40(30-55-44)25-37-12-8-10-14-46(37)58)22-36(24-39)33-67-50-29-45-43(27-49(50)63-6)52(61)59-41(31-56-45)26-38-13-9-11-15-47(38)59;;;/h8-15,23-26,29-32,41,43H,7,16-22,27-28,33-34H2,1-6H3;8-15,21-24,27-31,40-41H,7,16-20,25-26,32-33H2,1-6H3;;;/q;;;+1;-1/t41-,43+;40-,41-;;;/m10.../s1
• InChIKey: DAWTVGSSKXQOFJ-ZPYRPADHSA-N
• XLogP: 16.81
• TPSA: 269.70 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.99
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158494089?

The IUPAC name of CID 158494089 (CID 158494089) is not available.

What is the SMILES notation for CID 158494089?

The canonical SMILES for CID 158494089 is CCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.[B].[H-].[Na+].

What is the InChIKey of CID 158494089?

The InChIKey is DAWTVGSSKXQOFJ-ZPYRPADHSA-N. The full InChI is InChI=1S/C55H60N4O9.C54H57N5O9.B.Na.H/c1-7-19-64-21-22-65-20-18-57(54(62)68-55(3,4)5)42-25-36(33-66-49-31-46-45(23-35(49)2)53(61)59-43(32-56-46)28-40-13-9-11-15-48(40)59)24-37(26-42)34-67-51-29-38-16-17-41-27-39-12-8-10-14-47(39)58(41)52(60)44(38)30-50(51)63-6;1-7-17-64-19-20-65-18-16-57(53(62)68-54(3,4)5)39-23-35(32-66-48-28-44-42(21-34(48)2)51(60)58-40(30-55-44)25-37-12-8-10-14-46(37)58)22-36(24-39)33-67-50-29-45-43(27-49(50)63-6)52(61)59-41(31-56-45)26-38-13-9-11-15-47(38)59;;;/h8-15,23-26,29-32,41,43H,7,16-22,27-28,33-34H2,1-6H3;8-15,21-24,27-31,40-41H,7,16-20,25-26,32-33H2,1-6H3;;;/q;;;+1;-1/t41-,43+;40-,41-;;;/m10.../s1.

What are the key properties of CID 158494089?

CID 158494089 has a molecular weight of 1875.99 g/mol, XLogP of 16.81, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158494089 is sourced from PubChem (CID 158494089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).