bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium

C34H38N2O9V2 — CID 135499712

IUPACbis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium
SMILESCC[C@H](C)[C@H](/N=C\c1c(O)ccc2ccccc12)C(=O)O.CC[C@H](C)[C@H](/N=C\c1c(O)ccc2ccccc12)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/2C17H19NO3.3O.2V/c2*1-3-11(2)16(17(20)21)18-10-14-13-7-5-4-6-12(13)8-9-15(14)19;;;;;/h2*4-11,16,19H,3H2,1-2H3,(H,20,21);;;;;/b2*18-10-;;;;;/t2*11-,16-;;;;;/m00...../s1
InChIKeySDQBNBHYGAHPRM-OZYGMOIESA-N
MW720.57 g/mol
LogP6.62
Rot. Bonds12

About bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium

bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium (PubChem CID 135499712) has the molecular formula C34H38N2O9V2 and a molecular weight of 720.57 g/mol. Its IUPAC name is bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium.

Molecular Properties

Compound Namebis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium
PubChem CID135499712
Molecular FormulaC34H38N2O9V2
Molecular Weight720.57 g/mol
Exact Mass720.15
IUPAC Namebis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium
SMILESCC[C@H](C)[C@H](/N=C\c1c(O)ccc2ccccc12)C(=O)O.CC[C@H](C)[C@H](/N=C\c1c(O)ccc2ccccc12)C(=O)O.O=[V]O[V]=O
InChIInChI=1S/2C17H19NO3.3O.2V/c2*1-3-11(2)16(17(20)21)18-10-14-13-7-5-4-6-12(13)8-9-15(14)19;;;;;/h2*4-11,16,19H,3H2,1-2H3,(H,20,21);;;;;/b2*18-10-;;;;;/t2*11-,16-;;;;;/m00...../s1
InChIKeySDQBNBHYGAHPRM-OZYGMOIESA-N
XLogP6.62
TPSA183.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.57
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoate
CID 135855183
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 135753857
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
CID 135445295
1-(propan-2-yliminomethyl)naphthalen-2-ol
CID 4779256
(2S)-3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoic acid;methanol;oxovanadium
CID 135497072
2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetic acid
CID 136680557
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-N'-phenylbutanehydrazide
CID 139178452
1-[[2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,2-diphenylethyl]iminomethyl]naphthalen-2-ol
CID 3576819
1-(benzhydryliminomethyl)naphthalen-2-ol
CID 135592591
1-[(2-hydroxy-1-phenylethyl)iminomethyl]naphthalen-2-ol
CID 136843980
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135508465
(NE)-N-[(2-hydroxynaphthalen-1-yl)methylidene]benzenesulfonamide
CID 135452793

Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium?
The IUPAC name of bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium (CID 135499712) is bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium.
What is the SMILES notation for bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium?
The canonical SMILES for bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium is CC[C@H](C)[C@H](/N=C\c1c(O)ccc2ccccc12)C(=O)O.CC[C@H](C)[C@H](/N=C\c1c(O)ccc2ccccc12)C(=O)O.O=[V]O[V]=O.
What is the InChIKey of bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium?
The InChIKey is SDQBNBHYGAHPRM-OZYGMOIESA-N. The full InChI is InChI=1S/2C17H19NO3.3O.2V/c2*1-3-11(2)16(17(20)21)18-10-14-13-7-5-4-6-12(13)8-9-15(14)19;;;;;/h2*4-11,16,19H,3H2,1-2H3,(H,20,21);;;;;/b2*18-10-;;;;;/t2*11-,16-;;;;;/m00...../s1.
What are the key properties of bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium?
bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium has a molecular weight of 720.57 g/mol, XLogP of 6.62, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium is sourced from PubChem (CID 135499712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).