lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate

C103H155Br3Cl3LiN12O25S9 — CID 161018329

About lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate

lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate (PubChem CID 161018329) has the molecular formula C103H155Br3Cl3LiN12O25S9 and a molecular weight of 2603.05 g/mol. Its IUPAC name is lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate
• PubChem CID: 161018329
• Molecular Formula: C103H155Br3Cl3LiN12O25S9
• Molecular Weight: 2603.05 g/mol
• Exact Mass: 2596.55
• IUPAC Name: lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate
• SMILES: C.C.COC(=O)Cc1cccc(O)c1.COC(=O)Cc1cccc(OCCCS(C)(=O)=O)c1.CS(=O)(=O)CCCBr.CS(=O)(=O)CCCCl.CS(=O)(=O)CCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.CS(=O)(=O)CCCOc1cccc(CC(=O)O)c1.CSCCCBr.CSCCCCl.ClCCCBr.N/C(=C\C=C(/N)NC(=O)Cc1ccccc1)CCCCc1nnc(N)s1.O.[Li+].[OH-]
• InChI: InChI=1S/C30H34N6O5S2.C18H24N6OS.C13H18O5S.C12H16O5S.C9H10O3.C4H9BrO2S.C4H9BrS.C4H9ClO2S.C4H9ClS.C3H6BrCl.2CH4.Li.2H2O/c1-43(39,40)18-8-17-41-25-13-7-11-23(19-25)21-28(38)32-30-36-35-29(42-30)14-6-5-12-24-15-16-26(34-33-24)31-27(37)20-22-9-3-2-4-10-22;19-14(8-4-5-9-17-23-24-18(21)26-17)10-11-15(20)22-16(25)12-13-6-2-1-3-7-13;1-17-13(14)10-11-5-3-6-12(9-11)18-7-4-8-19(2,15)16;1-18(15,16)7-3-6-17-11-5-2-4-10(8-11)9-12(13)14;1-12-9(11)6-7-3-2-4-8(10)5-7;1-8(6,7)4-2-3-5;1-6-4-2-3-5;1-8(6,7)4-2-3-5;1-6-4-2-3-5;4-2-1-3-5;;;;;/h2-4,7,9-11,13,15-16,19H,5-6,8,12,14,17-18,20-21H2,1H3,(H,31,34,37)(H,32,36,38);1-3,6-7,10-11H,4-5,8-9,12,19-20H2,(H2,21,24)(H,22,25);3,5-6,9H,4,7-8,10H2,1-2H3;2,4-5,8H,3,6-7,9H2,1H3,(H,13,14);2-5,10H,6H2,1H3;2-4H2,1H3;2-4H2,1H3;2-4H2,1H3;2-4H2,1H3;1-3H2;2*1H4;;2*1H2/q;;;;;;;;;;;;+1;;/p-1/b;14-10-,15-11+
• InChIKey: YHSNDAZDRBSBBG-NCGJQHKOSA-M
• XLogP: 14.23
• TPSA: 612.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 55
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2603.05
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate?

The IUPAC name of lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate (CID 161018329) is lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate.

What is the SMILES notation for lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate?

The canonical SMILES for lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate is C.C.COC(=O)Cc1cccc(O)c1.COC(=O)Cc1cccc(OCCCS(C)(=O)=O)c1.CS(=O)(=O)CCCBr.CS(=O)(=O)CCCCl.CS(=O)(=O)CCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.CS(=O)(=O)CCCOc1cccc(CC(=O)O)c1.CSCCCBr.CSCCCCl.ClCCCBr.N/C(=C\C=C(/N)NC(=O)Cc1ccccc1)CCCCc1nnc(N)s1.O.[Li+].[OH-].

What is the InChIKey of lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate?

The InChIKey is YHSNDAZDRBSBBG-NCGJQHKOSA-M. The full InChI is InChI=1S/C30H34N6O5S2.C18H24N6OS.C13H18O5S.C12H16O5S.C9H10O3.C4H9BrO2S.C4H9BrS.C4H9ClO2S.C4H9ClS.C3H6BrCl.2CH4.Li.2H2O/c1-43(39,40)18-8-17-41-25-13-7-11-23(19-25)21-28(38)32-30-36-35-29(42-30)14-6-5-12-24-15-16-26(34-33-24)31-27(37)20-22-9-3-2-4-10-22;19-14(8-4-5-9-17-23-24-18(21)26-17)10-11-15(20)22-16(25)12-13-6-2-1-3-7-13;1-17-13(14)10-11-5-3-6-12(9-11)18-7-4-8-19(2,15)16;1-18(15,16)7-3-6-17-11-5-2-4-10(8-11)9-12(13)14;1-12-9(11)6-7-3-2-4-8(10)5-7;1-8(6,7)4-2-3-5;1-6-4-2-3-5;1-8(6,7)4-2-3-5;1-6-4-2-3-5;4-2-1-3-5;;;;;/h2-4,7,9-11,13,15-16,19H,5-6,8,12,14,17-18,20-21H2,1H3,(H,31,34,37)(H,32,36,38);1-3,6-7,10-11H,4-5,8-9,12,19-20H2,(H2,21,24)(H,22,25);3,5-6,9H,4,7-8,10H2,1-2H3;2,4-5,8H,3,6-7,9H2,1H3,(H,13,14);2-5,10H,6H2,1H3;2-4H2,1H3;2-4H2,1H3;2-4H2,1H3;2-4H2,1H3;1-3H2;2*1H4;;2*1H2/q;;;;;;;;;;;;+1;;/p-1/b;14-10-,15-11+;;;;;;;;;;;;;.

What are the key properties of lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate?

lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate has a molecular weight of 2603.05 g/mol, XLogP of 14.23, 55 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-bromo-3-chloropropane;1-bromo-3-methylsulfanylpropane;1-bromo-3-methylsulfonylpropane;1-chloro-3-methylsulfanylpropane;1-chloro-3-methylsulfonylpropane;N-[(1E,3Z)-1,4-diamino-8-(5-amino-1,3,4-thiadiazol-2-yl)octa-1,3-dienyl]-2-phenylacetamide;methane;methyl 2-(3-hydroxyphenyl)acetate;methyl 2-[3-(3-methylsulfonylpropoxy)phenyl]acetate;2-[3-(3-methylsulfonylpropoxy)phenyl]acetic acid;N-[6-[4-[5-[[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide;hydroxide;hydrate is sourced from PubChem (CID 161018329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).