lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride

C63H75BrClF6I4LiN6O4S3 — CID 157313749

IUPAClithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride
SMILESCC(C)(C)S(=O)CC(c1ccc(I)cc1)c1ncccc1C(F)(F)F.CC(C)(C)S(=O)N=Cc1ccc(I)cc1.CC(C)(C)S(N)=O.Cc1cccnc1Br.Cl.NC(c1ccc(I)cc1)c1ncccc1C(F)(F)F.O=Cc1ccc(I)cc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C18H19F3INOS.C13H10F3IN2.C11H14INOS.C7H5IO.C6H6BrN.C4H11NOS.C4H9.ClH.Li/c1-17(2,3)25(24)11-14(12-6-8-13(22)9-7-12)16-15(18(19,20)21)5-4-10-23-16;14-13(15,16)10-2-1-7-19-12(10)11(18)8-3-5-9(17)6-4-8;1-11(2,3)15(14)13-8-9-4-6-10(12)7-5-9;8-7-3-1-6(5-9)2-4-7;1-5-3-2-4-8-6(5)7;1-4(2,3)7(5)6;1-3-4-2;;/h4-10,14H,11H2,1-3H3;1-7,11H,18H2;4-8H,1-3H3;1-5H;2-4H,1H3;5H2,1-3H3;1,3-4H2,2H3;1H;/q;;;;;;-1;;+1
InChIKeyNFCRNXCCPANTHS-UHFFFAOYSA-N
MW1820.43 g/mol
LogP16.02
Rot. Bonds10

About lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride

lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride (PubChem CID 157313749) has the molecular formula C63H75BrClF6I4LiN6O4S3 and a molecular weight of 1820.43 g/mol. Its IUPAC name is lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride.

Molecular Properties

Compound Namelithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride
PubChem CID157313749
Molecular FormulaC63H75BrClF6I4LiN6O4S3
Molecular Weight1820.43 g/mol
Exact Mass1818.01
IUPAC Namelithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride
SMILESCC(C)(C)S(=O)CC(c1ccc(I)cc1)c1ncccc1C(F)(F)F.CC(C)(C)S(=O)N=Cc1ccc(I)cc1.CC(C)(C)S(N)=O.Cc1cccnc1Br.Cl.NC(c1ccc(I)cc1)c1ncccc1C(F)(F)F.O=Cc1ccc(I)cc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C18H19F3INOS.C13H10F3IN2.C11H14INOS.C7H5IO.C6H6BrN.C4H11NOS.C4H9.ClH.Li/c1-17(2,3)25(24)11-14(12-6-8-13(22)9-7-12)16-15(18(19,20)21)5-4-10-23-16;14-13(15,16)10-2-1-7-19-12(10)11(18)8-3-5-9(17)6-4-8;1-11(2,3)15(14)13-8-9-4-6-10(12)7-5-9;8-7-3-1-6(5-9)2-4-7;1-5-3-2-4-8-6(5)7;1-4(2,3)7(5)6;1-3-4-2;;/h4-10,14H,11H2,1-3H3;1-7,11H,18H2;4-8H,1-3H3;1-5H;2-4H,1H3;5H2,1-3H3;1,3-4H2,2H3;1H;/q;;;;;;-1;;+1
InChIKeyNFCRNXCCPANTHS-UHFFFAOYSA-N
XLogP16.02
TPSA171.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001820.43
LogP ≤ 516.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride with MolForge

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride
CID 158187748
1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride
CID 158921806
lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;bis((4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine);2-methylpropane-2-sulfinamide;hydrochloride
CID 159515142
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride
CID 159750758
2-bromo-3-(trifluoromethyl)pyridine;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride
CID 160695988

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride?
The IUPAC name of lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride (CID 157313749) is lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride.
What is the SMILES notation for lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride?
The canonical SMILES for lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride is CC(C)(C)S(=O)CC(c1ccc(I)cc1)c1ncccc1C(F)(F)F.CC(C)(C)S(=O)N=Cc1ccc(I)cc1.CC(C)(C)S(N)=O.Cc1cccnc1Br.Cl.NC(c1ccc(I)cc1)c1ncccc1C(F)(F)F.O=Cc1ccc(I)cc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride?
The InChIKey is NFCRNXCCPANTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3INOS.C13H10F3IN2.C11H14INOS.C7H5IO.C6H6BrN.C4H11NOS.C4H9.ClH.Li/c1-17(2,3)25(24)11-14(12-6-8-13(22)9-7-12)16-15(18(19,20)21)5-4-10-23-16;14-13(15,16)10-2-1-7-19-12(10)11(18)8-3-5-9(17)6-4-8;1-11(2,3)15(14)13-8-9-4-6-10(12)7-5-9;8-7-3-1-6(5-9)2-4-7;1-5-3-2-4-8-6(5)7;1-4(2,3)7(5)6;1-3-4-2;;/h4-10,14H,11H2,1-3H3;1-7,11H,18H2;4-8H,1-3H3;1-5H;2-4H,1H3;5H2,1-3H3;1,3-4H2,2H3;1H;/q;;;;;;-1;;+1.
What are the key properties of lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride?
lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride has a molecular weight of 1820.43 g/mol, XLogP of 16.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-3-methylpyridine;butane;2-[2-tert-butylsulfinyl-1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)pyridine;4-iodobenzaldehyde;N-[(4-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide;(4-iodophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanamine;2-methylpropane-2-sulfinamide;hydrochloride is sourced from PubChem (CID 157313749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).