carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium

C22H30N2O2Tb — CID 145493794

IUPACcarbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium
SMILESCC(=O)/C=C(/C)O.CCC.C[n+]1cccc2ccc3cccnc3c21.[CH3-].[Tb]
InChIInChI=1S/C13H11N2.C5H8O2.C3H8.CH3.Tb/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;1-4(6)3-5(2)7;1-3-2;;/h2-9H,1H3;3,6H,1-2H3;3H2,1-2H3;1H3;/q+1;;;-1;/b;4-3-;;;
InChIKeyTYXRMDDIIRSCES-BXRJXUPASA-N
MW513.42 g/mol
LogP5.12
Rot. Bonds1

About carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium

carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium (PubChem CID 145493794) has the molecular formula C22H30N2O2Tb and a molecular weight of 513.42 g/mol. Its IUPAC name is carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium.

Molecular Properties

Compound Namecarbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium
PubChem CID145493794
Molecular FormulaC22H30N2O2Tb
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC Namecarbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium
SMILESCC(=O)/C=C(/C)O.CCC.C[n+]1cccc2ccc3cccnc3c21.[CH3-].[Tb]
InChIInChI=1S/C13H11N2.C5H8O2.C3H8.CH3.Tb/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;1-4(6)3-5(2)7;1-3-2;;/h2-9H,1H3;3,6H,1-2H3;3H2,1-2H3;1H3;/q+1;;;-1;/b;4-3-;;;
InChIKeyTYXRMDDIIRSCES-BXRJXUPASA-N
XLogP5.12
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

manganese(2+);bis((Z)-4-oxopent-2-en-2-olate);1,10-phenanthroline
CID 139086176
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 45051067
1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958306
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
acetic acid;bis(palladium);bis(quinolin-8-ol)
CID 171726767
1,10-dimethylpyrido[2,3-f]quinoxaline-1,10-diium
CID 156662553
1-(1,10-phenanthrolin-2-yl)propan-1-one
CID 71741494
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
7-propylquinoline-8-carboxylic acid
CID 86190873
bis((Z)-4-hydroxypent-3-en-2-one);manganese;4-N,4-N,7-N,7-N-tetramethyl-1,10-phenanthroline-4,7-diamine
CID 155655037
carbanide;1,10-phenanthroline;bis(trioxorhenium)
CID 59270684

Frequently Asked Questions

What is the IUPAC name of carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium?
The IUPAC name of carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium (CID 145493794) is carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium.
What is the SMILES notation for carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium?
The canonical SMILES for carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium is CC(=O)/C=C(/C)O.CCC.C[n+]1cccc2ccc3cccnc3c21.[CH3-].[Tb].
What is the InChIKey of carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium?
The InChIKey is TYXRMDDIIRSCES-BXRJXUPASA-N. The full InChI is InChI=1S/C13H11N2.C5H8O2.C3H8.CH3.Tb/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;1-4(6)3-5(2)7;1-3-2;;/h2-9H,1H3;3,6H,1-2H3;3H2,1-2H3;1H3;/q+1;;;-1;/b;4-3-;;;.
What are the key properties of carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium?
carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium has a molecular weight of 513.42 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium is sourced from PubChem (CID 145493794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).