dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone

C35H33FLi2N3O-3 — CID 177143138

IUPACdilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
SMILESC[CH-]c1ccccc1.[CH3-].[H]/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(F)c1.[Li+].[Li+]
InChIInChI=1S/C26H21FN3O.C8H9.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;1-2-8-6-4-3-5-7-8;;;/h1-7,9,11-12,17,19,28H,13-16H2;2-7H,1H3;1H3;;/q-3;2*-1;2*+1/b28-25-;;;;
InChIKeyLKGUJUNYUWXZOC-QXTUXAAXSA-N
MW544.55 g/mol
LogP1.69
Rot. Bonds6

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

dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone (PubChem CID 177143138) has the molecular formula C35H33FLi2N3O-3 and a molecular weight of 544.55 g/mol. Its IUPAC name is dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namedilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
PubChem CID177143138
Molecular FormulaC35H33FLi2N3O-3
Molecular Weight544.55 g/mol
Exact Mass544.29
IUPAC Namedilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
SMILESC[CH-]c1ccccc1.[CH3-].[H]/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(F)c1.[Li+].[Li+]
InChIInChI=1S/C26H21FN3O.C8H9.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;1-2-8-6-4-3-5-7-8;;;/h1-7,9,11-12,17,19,28H,13-16H2;2-7H,1H3;1H3;;/q-3;2*-1;2*+1/b28-25-;;;;
InChIKeyLKGUJUNYUWXZOC-QXTUXAAXSA-N
XLogP1.69
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 51.69
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'}

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Related Compounds

1-benzyl-3-phenyl-7-(2,2,2-trifluoroethyl)-4H-pyrrolo[1,2-a]pyrazin-2-ium-6-one
CID 123920754
6-Benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one
CID 123962081
N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-8-methyl-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 136021776
dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide
CID 177142835
dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
CID 177143020
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

Frequently Asked Questions

What is the IUPAC name of dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
The IUPAC name of dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone (CID 177143138) is dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone is C[CH-]c1ccccc1.[CH3-].[H]/N=C(/c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)cc1)c1cccc(F)c1.[Li+].[Li+].
What is the InChIKey of dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
The InChIKey is LKGUJUNYUWXZOC-QXTUXAAXSA-N. The full InChI is InChI=1S/C26H21FN3O.C8H9.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;1-2-8-6-4-3-5-7-8;;;/h1-7,9,11-12,17,19,28H,13-16H2;2-7H,1H3;1H3;;/q-3;2*-1;2*+1/b28-25-;;;;.
What are the key properties of dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone?
dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone has a molecular weight of 544.55 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 177143138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).