lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride

C66H107Br4Cl2LiN14O18S — CID 159255295

About lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride

lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride (PubChem CID 159255295) has the molecular formula C66H107Br4Cl2LiN14O18S and a molecular weight of 1814.19 g/mol. Its IUPAC name is lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride
• PubChem CID: 159255295
• Molecular Formula: C66H107Br4Cl2LiN14O18S
• Molecular Weight: 1814.19 g/mol
• Exact Mass: 1808.39
• IUPAC Name: lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCCCCN.CC(C)(C)OC(=O)NCCCCNc1ncc(C(=O)O)cc1Br.CC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1Br.COC(=O)CCS.COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(NCCCCNC(=O)OC(C)(C)C)c(Br)c1.Cl.N.[Li+].[OH-]
• InChI: InChI=1S/C16H24BrN3O4.C15H23BrN4O3.C15H22BrN3O4.C9H20N2O2.C7H5BrClNO2.C4H8O2S.ClH.Li.H3N.H2O/c1-16(2,3)24-15(22)19-8-6-5-7-18-13-12(17)9-11(10-20-13)14(21)23-4;1-15(2,3)23-14(22)19-7-5-4-6-18-13-11(16)8-10(9-20-13)12(17)21;1-15(2,3)23-14(22)18-7-5-4-6-17-12-11(16)8-10(9-19-12)13(20)21;1-9(2,3)13-8(12)11-7-5-4-6-10;1-12-7(11)4-2-5(8)6(9)10-3-4;1-6-4(5)2-3-7;;;;/h9-10H,5-8H2,1-4H3,(H,18,20)(H,19,22);8-9H,4-7H2,1-3H3,(H2,17,21)(H,18,20)(H,19,22);8-9H,4-7H2,1-3H3,(H,17,19)(H,18,22)(H,20,21);4-7,10H2,1-3H3,(H,11,12);2-3H,1H3;7H,2-3H2,1H3;1H;;1H3;1H2/q;;;;;;;+1;;/p-1
• InChIKey: DJDVSNMHHFEBTG-UHFFFAOYSA-M
• XLogP: 10.69
• TPSA: 491.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.19
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride?

The IUPAC name of lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride (CID 159255295) is lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride?

The canonical SMILES for lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride is CC(C)(C)OC(=O)NCCCCN.CC(C)(C)OC(=O)NCCCCNc1ncc(C(=O)O)cc1Br.CC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1Br.COC(=O)CCS.COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(NCCCCNC(=O)OC(C)(C)C)c(Br)c1.Cl.N.[Li+].[OH-].

What is the InChIKey of lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride?

The InChIKey is DJDVSNMHHFEBTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24BrN3O4.C15H23BrN4O3.C15H22BrN3O4.C9H20N2O2.C7H5BrClNO2.C4H8O2S.ClH.Li.H3N.H2O/c1-16(2,3)24-15(22)19-8-6-5-7-18-13-12(17)9-11(10-20-13)14(21)23-4;1-15(2,3)23-14(22)19-7-5-4-6-18-13-11(16)8-10(9-20-13)12(17)21;1-15(2,3)23-14(22)18-7-5-4-6-17-12-11(16)8-10(9-19-12)13(20)21;1-9(2,3)13-8(12)11-7-5-4-6-10;1-12-7(11)4-2-5(8)6(9)10-3-4;1-6-4(5)2-3-7;;;;/h9-10H,5-8H2,1-4H3,(H,18,20)(H,19,22);8-9H,4-7H2,1-3H3,(H2,17,21)(H,18,20)(H,19,22);8-9H,4-7H2,1-3H3,(H,17,19)(H,18,22)(H,20,21);4-7,10H2,1-3H3,(H,11,12);2-3H,1H3;7H,2-3H2,1H3;1H;;1H3;1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride?

lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride has a molecular weight of 1814.19 g/mol, XLogP of 10.69, 28 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;azane;5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyridine-3-carboxylate;methyl 3-sulfanylpropanoate;hydroxide;hydrochloride is sourced from PubChem (CID 159255295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).