dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone

C36H35FLi2N3O-3 — CID 177143020

IUPACdilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
SMILESC/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(F)c1.C[CH-]c1ccccc1.[CH3-].[Li+].[Li+]
InChIInChI=1S/C27H23FN3O.C8H9.CH3.2Li/c1-29-26(23-6-5-7-24(28)18-23)21-10-12-22(13-11-21)27(32)31-16-14-20(15-17-31)19-30-25-8-3-2-4-9-25;1-2-8-6-4-3-5-7-8;;;/h2-8,10,12-13,18,20H,14-17H2,1H3;2-7H,1H3;1H3;;/q-3;2*-1;2*+1/b29-26-;;;;
InChIKeyFMYLYXQYIAPXRQ-WJKGOUIZSA-N
MW558.58 g/mol
LogP1.74
Rot. Bonds6

About dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone

dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone (PubChem CID 177143020) has the molecular formula C36H35FLi2N3O-3 and a molecular weight of 558.58 g/mol. Its IUPAC name is dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namedilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
PubChem CID177143020
Molecular FormulaC36H35FLi2N3O-3
Molecular Weight558.58 g/mol
Exact Mass558.31
IUPAC Namedilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
SMILESC/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(F)c1.C[CH-]c1ccccc1.[CH3-].[Li+].[Li+]
InChIInChI=1S/C27H23FN3O.C8H9.CH3.2Li/c1-29-26(23-6-5-7-24(28)18-23)21-10-12-22(13-11-21)27(32)31-16-14-20(15-17-31)19-30-25-8-3-2-4-9-25;1-2-8-6-4-3-5-7-8;;;/h2-8,10,12-13,18,20H,14-17H2,1H3;2-7H,1H3;1H3;;/q-3;2*-1;2*+1/b29-26-;;;;
InChIKeyFMYLYXQYIAPXRQ-WJKGOUIZSA-N
XLogP1.74
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 51.74
H-Bond Donors ≤ 50
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;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
The IUPAC name of dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone (CID 177143020) is dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone is C/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(F)c1.C[CH-]c1ccccc1.[CH3-].[Li+].[Li+].
What is the InChIKey of dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
The InChIKey is FMYLYXQYIAPXRQ-WJKGOUIZSA-N. The full InChI is InChI=1S/C27H23FN3O.C8H9.CH3.2Li/c1-29-26(23-6-5-7-24(28)18-23)21-10-12-22(13-11-21)27(32)31-16-14-20(15-17-31)19-30-25-8-3-2-4-9-25;1-2-8-6-4-3-5-7-8;;;/h2-8,10,12-13,18,20H,14-17H2,1H3;2-7H,1H3;1H3;;/q-3;2*-1;2*+1/b29-26-;;;;.
What are the key properties of dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone has a molecular weight of 558.58 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 177143020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).