carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium

C40H63F4N10O4Pd- — CID 164978048

IUPACcarbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium
SMILESCCN(CC)CC.CN1CCN(c2ccc(N)c(F)c2)CC1.CN1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(F)cc1F.[CH3-].[Pd]
InChIInChI=1S/C11H14FN3O2.C11H16FN3.C6H3F2NO2.C6H15N.C5H12N2.CH3.Pd/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9;1-14-4-6-15(7-5-14)9-2-3-11(13)10(12)8-9;7-4-1-2-6(9(10)11)5(8)3-4;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;;/h2-3,8H,4-7H2,1H3;2-3,8H,4-7,13H2,1H3;1-3H;4-6H2,1-3H3;6H,2-5H2,1H3;1H3;/q;;;;;-1;
InChIKeyZREAYDVVKRLNGR-UHFFFAOYSA-N
MW930.42 g/mol
LogP5.84
Rot. Bonds7

About carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium

carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium (PubChem CID 164978048) has the molecular formula C40H63F4N10O4Pd- and a molecular weight of 930.42 g/mol. Its IUPAC name is carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium.

Molecular Properties

Compound Namecarbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium
PubChem CID164978048
Molecular FormulaC40H63F4N10O4Pd-
Molecular Weight930.42 g/mol
Exact Mass929.40
IUPAC Namecarbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium
SMILESCCN(CC)CC.CN1CCN(c2ccc(N)c(F)c2)CC1.CN1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(F)cc1F.[CH3-].[Pd]
InChIInChI=1S/C11H14FN3O2.C11H16FN3.C6H3F2NO2.C6H15N.C5H12N2.CH3.Pd/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9;1-14-4-6-15(7-5-14)9-2-3-11(13)10(12)8-9;7-4-1-2-6(9(10)11)5(8)3-4;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;;/h2-3,8H,4-7H2,1H3;2-3,8H,4-7,13H2,1H3;1-3H;4-6H2,1-3H3;6H,2-5H2,1H3;1H3;/q;;;;;-1;
InChIKeyZREAYDVVKRLNGR-UHFFFAOYSA-N
XLogP5.84
TPSA143.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.42
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium?
The IUPAC name of carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium (CID 164978048) is carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium.
What is the SMILES notation for carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium?
The canonical SMILES for carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium is CCN(CC)CC.CN1CCN(c2ccc(N)c(F)c2)CC1.CN1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(F)cc1F.[CH3-].[Pd].
What is the InChIKey of carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium?
The InChIKey is ZREAYDVVKRLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2.C11H16FN3.C6H3F2NO2.C6H15N.C5H12N2.CH3.Pd/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9;1-14-4-6-15(7-5-14)9-2-3-11(13)10(12)8-9;7-4-1-2-6(9(10)11)5(8)3-4;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;;/h2-3,8H,4-7H2,1H3;2-3,8H,4-7,13H2,1H3;1-3H;4-6H2,1-3H3;6H,2-5H2,1H3;1H3;/q;;;;;-1;.
What are the key properties of carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium?
carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium has a molecular weight of 930.42 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium is sourced from PubChem (CID 164978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).