dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane

C35H36ClFLi2N3O-3 — CID 177143260

IUPACdilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane
SMILES[CH2-][C@@H]1C[C@H](F)C2CC1C2.[CH3-].[H]/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(Cl)c1.[Li+].[Li+]
InChIInChI=1S/C26H21ClN3O.C8H12F.CH3.2Li/c27-23-6-4-5-22(17-23)25(28)20-9-11-21(12-10-20)26(31)30-15-13-19(14-16-30)18-29-24-7-2-1-3-8-24;1-5-2-8(9)7-3-6(5)4-7;;;/h1-7,9,11-12,17,19,28H,13-16H2;5-8H,1-4H2;1H3;;/q-3;2*-1;2*+1/b28-25-;;;;/t;5-,6?,7?,8+;;;/m.1.../s1
InChIKeyUDTPFZCKFMUCAN-HUXKPWBUSA-N
MW583.03 g/mol
LogP2.15
Rot. Bonds5

About dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane

dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane (PubChem CID 177143260) has the molecular formula C35H36ClFLi2N3O-3 and a molecular weight of 583.03 g/mol. Its IUPAC name is dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Namedilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane
PubChem CID177143260
Molecular FormulaC35H36ClFLi2N3O-3
Molecular Weight583.03 g/mol
Exact Mass582.29
IUPAC Namedilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane
SMILES[CH2-][C@@H]1C[C@H](F)C2CC1C2.[CH3-].[H]/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(Cl)c1.[Li+].[Li+]
InChIInChI=1S/C26H21ClN3O.C8H12F.CH3.2Li/c27-23-6-4-5-22(17-23)25(28)20-9-11-21(12-10-20)26(31)30-15-13-19(14-16-30)18-29-24-7-2-1-3-8-24;1-5-2-8(9)7-3-6(5)4-7;;;/h1-7,9,11-12,17,19,28H,13-16H2;5-8H,1-4H2;1H3;;/q-3;2*-1;2*+1/b28-25-;;;;/t;5-,6?,7?,8+;;;/m.1.../s1
InChIKeyUDTPFZCKFMUCAN-HUXKPWBUSA-N
XLogP2.15
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.03
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane?
The IUPAC name of dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane (CID 177143260) is dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane.
What is the SMILES notation for dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane?
The canonical SMILES for dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane is [CH2-][C@@H]1C[C@H](F)C2CC1C2.[CH3-].[H]/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(Cl)c1.[Li+].[Li+].
What is the InChIKey of dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane?
The InChIKey is UDTPFZCKFMUCAN-HUXKPWBUSA-N. The full InChI is InChI=1S/C26H21ClN3O.C8H12F.CH3.2Li/c27-23-6-4-5-22(17-23)25(28)20-9-11-21(12-10-20)26(31)30-15-13-19(14-16-30)18-29-24-7-2-1-3-8-24;1-5-2-8(9)7-3-6(5)4-7;;;/h1-7,9,11-12,17,19,28H,13-16H2;5-8H,1-4H2;1H3;;/q-3;2*-1;2*+1/b28-25-;;;;/t;5-,6?,7?,8+;;;/m.1.../s1.
What are the key properties of dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane?
dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane has a molecular weight of 583.03 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;carbanide;[4-(3-chlorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone;(2S,4R)-2-fluoro-4-methanidylbicyclo[3.1.1]heptane is sourced from PubChem (CID 177143260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).