(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium

C19H24NO6V-5 — CID 139039831

IUPAC(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium
SMILESCC(C)(C)[C@H](/N=C/c1c([O-])ccc2ccccc12)C(=O)[O-].CO.C[O-].[O-2].[V]
InChIInChI=1S/C17H19NO3.CH4O.CH3O.O.V/c1-17(2,3)15(16(20)21)18-10-13-12-7-5-4-6-11(12)8-9-14(13)19;2*1-2;;/h4-10,15,19H,1-3H3,(H,20,21);2H,1H3;1H3;;/q;;-1;-2;/p-2/b18-10+;;;;/t15-;;;;/m1..../s1
InChIKeyRTQOBBILJSKCKF-YXKGENRPSA-L
MW413.35 g/mol
LogP-0.04
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium

(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium (PubChem CID 139039831) has the molecular formula C19H24NO6V-5 and a molecular weight of 413.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium
PubChem CID139039831
Molecular FormulaC19H24NO6V-5
Molecular Weight413.35 g/mol
Exact Mass413.11
IUPAC Name(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium
SMILESCC(C)(C)[C@H](/N=C/c1c([O-])ccc2ccccc12)C(=O)[O-].CO.C[O-].[O-2].[V]
InChIInChI=1S/C17H19NO3.CH4O.CH3O.O.V/c1-17(2,3)15(16(20)21)18-10-13-12-7-5-4-6-11(12)8-9-14(13)19;2*1-2;;/h4-10,15,19H,1-3H3,(H,20,21);2H,1H3;1H3;;/q;;-1;-2;/p-2/b18-10+;;;;/t15-;;;;/m1..../s1
InChIKeyRTQOBBILJSKCKF-YXKGENRPSA-L
XLogP-0.04
TPSA147.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
CID 135445295
copper bis(1-[[(1R)-1-phenylethyl]iminomethyl]naphthalen-2-olate)
CID 139163460
methanol;molybdenum;1-[(2-oxidophenyl)iminomethyl]naphthalen-2-olate;bis(oxygen(2-))
CID 139049394
2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium
CID 139177611
sodium (2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
CID 154725624
sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
CID 75295063
1-(propan-2-yliminomethyl)naphthalen-2-ol
CID 4779256
(2S)-3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoic acid;methanol;oxovanadium
CID 135497072
dicopper;bis(1-[(2-oxidophenyl)iminomethyl]naphthalen-2-olate);bis(pyridine)
CID 139078158
1-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]naphthalen-2-olate
CID 7065258
methyl (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoate
CID 135855183
2-(diethylamino)naphthalen-1-ol
CID 23323383

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium (CID 139039831) is (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium is CC(C)(C)[C@H](/N=C/c1c([O-])ccc2ccccc12)C(=O)[O-].CO.C[O-].[O-2].[V].
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium?
The InChIKey is RTQOBBILJSKCKF-YXKGENRPSA-L. The full InChI is InChI=1S/C17H19NO3.CH4O.CH3O.O.V/c1-17(2,3)15(16(20)21)18-10-13-12-7-5-4-6-11(12)8-9-14(13)19;2*1-2;;/h4-10,15,19H,1-3H3,(H,20,21);2H,1H3;1H3;;/q;;-1;-2;/p-2/b18-10+;;;;/t15-;;;;/m1..../s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium?
(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium has a molecular weight of 413.35 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium is sourced from PubChem (CID 139039831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).