lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide

C59H69LiN6O5 — CID 159499029

About lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide

lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide (PubChem CID 159499029) has the molecular formula C59H69LiN6O5 and a molecular weight of 949.18 g/mol. Its IUPAC name is lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
• PubChem CID: 159499029
• Molecular Formula: C59H69LiN6O5
• Molecular Weight: 949.18 g/mol
• Exact Mass: 948.55
• IUPAC Name: lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
• SMILES: CN(C)Cc1cc2cccc3c2n1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c(CN(C)C)cc2cccc-3c21.[Li+].[OH-]
• InChI: InChI=1S/C30H35N3O2.C29H33N3O2.Li.H2O/c1-31(2)19-23-17-21-11-7-12-25-28(21)32(23)15-8-16-33-26-18-22(30(34)35-3)13-14-24(26)27(29(25)33)20-9-5-4-6-10-20;1-30(2)18-22-16-20-10-6-11-24-27(20)31(22)14-7-15-32-25-17-21(29(33)34)12-13-23(25)26(28(24)32)19-8-4-3-5-9-19;;/h7,11-14,17-18,20H,4-6,8-10,15-16,19H2,1-3H3;6,10-13,16-17,19H,3-5,7-9,14-15,18H2,1-2H3,(H,33,34);;1H2/q;;+1;/p-1
• InChIKey: LZDOIEXMTCRCPF-UHFFFAOYSA-M
• XLogP: 9.86
• TPSA: 119.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.18
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?

The IUPAC name of lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide (CID 159499029) is lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide.

What is the SMILES notation for lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?

The canonical SMILES for lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide is CN(C)Cc1cc2cccc3c2n1CCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c(CN(C)C)cc2cccc-3c21.[Li+].[OH-].

What is the InChIKey of lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?

The InChIKey is LZDOIEXMTCRCPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35N3O2.C29H33N3O2.Li.H2O/c1-31(2)19-23-17-21-11-7-12-25-28(21)32(23)15-8-16-33-26-18-22(30(34)35-3)13-14-24(26)27(29(25)33)20-9-5-4-6-10-20;1-30(2)18-22-16-20-10-6-11-24-27(20)31(22)14-7-15-32-25-17-21(29(33)34)12-13-23(25)26(28(24)32)19-8-4-3-5-9-19;;/h7,11-14,17-18,20H,4-6,8-10,15-16,19H2,1-3H3;6,10-13,16-17,19H,3-5,7-9,14-15,18H2,1-2H3,(H,33,34);;1H2/q;;+1;/p-1.

What are the key properties of lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide?

lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide has a molecular weight of 949.18 g/mol, XLogP of 9.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide is sourced from PubChem (CID 159499029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).