dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide

C81H108Li2N18O14 — CID 158094947

About dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide

dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide (PubChem CID 158094947) has the molecular formula C81H108Li2N18O14 and a molecular weight of 1571.75 g/mol. Its IUPAC name is dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide.

Molecular Properties

• Compound Name: dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide
• PubChem CID: 158094947
• Molecular Formula: C81H108Li2N18O14
• Molecular Weight: 1571.75 g/mol
• Exact Mass: 1570.86
• IUPAC Name: dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide
• SMILES: C.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1c2.OC1CCCO1.[Li+].[Li+].[OH-]
• InChI: InChI=1S/C26H34N6O4.C25H32N6O4.C25H30N6O3.C4H8O2.CH4.2Li.H2O/c1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;26-10-3-1-2-4-11-30-16-20(15-27-30)18-6-5-7-19(14-18)24(32)28-22-17-31(29-23(22)25(33)34)21-8-12-35-13-9-21;32-24-19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-1-3-10-26-25(33)23-22(28-24)17-31(29-23)21-8-12-34-13-9-21;5-4-2-1-3-6-4;;;;/h6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);5-7,14-17,21H,1-4,8-13,26H2,(H,28,32)(H,33,34);5-7,14-17,21H,1-4,8-13H2,(H,26,33)(H,28,32);4-5H,1-3H2;1H4;;;1H2/q;;;;;2*+1;/p-2
• InChIKey: ZBUKJWWSQSOEMI-UHFFFAOYSA-L
• XLogP: 4.13
• TPSA: 428.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.75
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide?

The IUPAC name of dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide (CID 158094947) is dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide.

What is the SMILES notation for dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide?

The canonical SMILES for dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide is C.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1c2.OC1CCCO1.[Li+].[Li+].[OH-].

What is the InChIKey of dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide?

The InChIKey is ZBUKJWWSQSOEMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H34N6O4.C25H32N6O4.C25H30N6O3.C4H8O2.CH4.2Li.H2O/c1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;26-10-3-1-2-4-11-30-16-20(15-27-30)18-6-5-7-19(14-18)24(32)28-22-17-31(29-23(22)25(33)34)21-8-12-35-13-9-21;32-24-19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-1-3-10-26-25(33)23-22(28-24)17-31(29-23)21-8-12-34-13-9-21;5-4-2-1-3-6-4;;;;/h6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);5-7,14-17,21H,1-4,8-13,26H2,(H,28,32)(H,33,34);5-7,14-17,21H,1-4,8-13H2,(H,26,33)(H,28,32);4-5H,1-3H2;1H4;;;1H2/q;;;;;2*+1;/p-2.

What are the key properties of dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide?

dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide has a molecular weight of 1571.75 g/mol, XLogP of 4.13, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxolan-2-ol;hydroxide is sourced from PubChem (CID 158094947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).