CID 161454442

C91H141ClLi2N13O26S2- — CID 161454442

About CID 161454442

CID 161454442 (PubChem CID 161454442) has the molecular formula C91H141ClLi2N13O26S2- and a molecular weight of 1946.66 g/mol.

Molecular Properties

• Compound Name: CID 161454442
• PubChem CID: 161454442
• Molecular Formula: C91H141ClLi2N13O26S2-
• Molecular Weight: 1946.66 g/mol
• Exact Mass: 1944.96
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)NCCCCCCO.CC(C)(C)OC(=O)NCCCCCCOS(C)(=O)=O.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2c[c-]ccc2)cn1.COC(=O)c1nn(C2CCOCC2)cc1N.Cc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)c1.O=C=O.O=C=O.O=C=O.O=S([O-])Cl.OC1CCCO1.[Li+].[Li+].[OH-]
• InChI: InChI=1S/C21H31N3O2.C20H28N3O2.C12H25NO5S.C11H23NO3.C10H15N3O3.C10H10N2.C4H8O2.3CO2.ClHO2S.2Li.H2O/c1-17-10-9-11-18(14-17)19-15-23-24(16-19)13-8-6-5-7-12-22-20(25)26-21(2,3)4;1-20(2,3)25-19(24)21-13-9-4-5-10-14-23-16-18(15-22-23)17-11-7-6-8-12-17;1-12(2,3)18-11(14)13-9-7-5-6-8-10-17-19(4,15)16;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-8-3-2-4-9(5-8)10-6-11-12-7-10;5-4-2-1-3-6-4;3*2-1-3;1-4(2)3;;;/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,22,25);6-7,11-12,15-16H,4-5,9-10,13-14H2,1-3H3,(H,21,24);5-10H2,1-4H3,(H,13,14);13H,4-9H2,1-3H3,(H,12,14);6-7H,2-5,11H2,1H3;2-7H,1H3,(H,11,12);4-5H,1-3H2;;;;(H,2,3);;;1H2/q;-1;;;;;;;;;;2*+1;/p-2
• InChIKey: KKHBZJMWVMFXHD-UHFFFAOYSA-L
• XLogP: 8.69
• TPSA: 562.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.66
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161454442?

The IUPAC name of CID 161454442 (CID 161454442) is not available.

What is the SMILES notation for CID 161454442?

The canonical SMILES for CID 161454442 is CC(C)(C)OC(=O)NCCCCCCO.CC(C)(C)OC(=O)NCCCCCCOS(C)(=O)=O.CC(C)(C)OC(=O)NCCCCCCn1cc(-c2c[c-]ccc2)cn1.COC(=O)c1nn(C2CCOCC2)cc1N.Cc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)c1.O=C=O.O=C=O.O=C=O.O=S([O-])Cl.OC1CCCO1.[Li+].[Li+].[OH-].

What is the InChIKey of CID 161454442?

The InChIKey is KKHBZJMWVMFXHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H31N3O2.C20H28N3O2.C12H25NO5S.C11H23NO3.C10H15N3O3.C10H10N2.C4H8O2.3CO2.ClHO2S.2Li.H2O/c1-17-10-9-11-18(14-17)19-15-23-24(16-19)13-8-6-5-7-12-22-20(25)26-21(2,3)4;1-20(2,3)25-19(24)21-13-9-4-5-10-14-23-16-18(15-22-23)17-11-7-6-8-12-17;1-12(2,3)18-11(14)13-9-7-5-6-8-10-17-19(4,15)16;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-8-3-2-4-9(5-8)10-6-11-12-7-10;5-4-2-1-3-6-4;3*2-1-3;1-4(2)3;;;/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,22,25);6-7,11-12,15-16H,4-5,9-10,13-14H2,1-3H3,(H,21,24);5-10H2,1-4H3,(H,13,14);13H,4-9H2,1-3H3,(H,12,14);6-7H,2-5,11H2,1H3;2-7H,1H3,(H,11,12);4-5H,1-3H2;;;;(H,2,3);;;1H2/q;-1;;;;;;;;;;2*+1;/p-2.

What are the key properties of CID 161454442?

CID 161454442 has a molecular weight of 1946.66 g/mol, XLogP of 8.69, 33 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161454442 is sourced from PubChem (CID 161454442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).