6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium

C19H24N2O7V+ — CID 6850364

IUPAC6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium
SMILESCOC1=CC=CC(=CNCC(O)CNC=C2C=CC=C(OC)C2=O)C1=O.O=[V][OH2+]
InChIInChI=1S/C19H22N2O5.H2O.O.V/c1-25-16-7-3-5-13(18(16)23)9-20-11-15(22)12-21-10-14-6-4-8-17(26-2)19(14)24;;;/h3-10,15,20-22H,11-12H2,1-2H3;1H2;;/q;;;+1
InChIKeyHDUITHHGTYFHBV-UHFFFAOYSA-N
MW443.35 g/mol
LogP-0.31
Rot. Bonds8

About 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium

6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium (PubChem CID 6850364) has the molecular formula C19H24N2O7V+ and a molecular weight of 443.35 g/mol. Its IUPAC name is 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium.

Molecular Properties

Compound Name6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium
PubChem CID6850364
Molecular FormulaC19H24N2O7V+
Molecular Weight443.35 g/mol
Exact Mass443.10
IUPAC Name6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium
SMILESCOC1=CC=CC(=CNCC(O)CNC=C2C=CC=C(OC)C2=O)C1=O.O=[V][OH2+]
InChIInChI=1S/C19H22N2O5.H2O.O.V/c1-25-16-7-3-5-13(18(16)23)9-20-11-15(22)12-21-10-14-6-4-8-17(26-2)19(14)24;;;/h3-10,15,20-22H,11-12H2,1-2H3;1H2;;/q;;;+1
InChIKeyHDUITHHGTYFHBV-UHFFFAOYSA-N
XLogP-0.31
TPSA136.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium?
The IUPAC name of 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium (CID 6850364) is 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium.
What is the SMILES notation for 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium?
The canonical SMILES for 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium is COC1=CC=CC(=CNCC(O)CNC=C2C=CC=C(OC)C2=O)C1=O.O=[V][OH2+].
What is the InChIKey of 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium?
The InChIKey is HDUITHHGTYFHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5.H2O.O.V/c1-25-16-7-3-5-13(18(16)23)9-20-11-15(22)12-21-10-14-6-4-8-17(26-2)19(14)24;;;/h3-10,15,20-22H,11-12H2,1-2H3;1H2;;/q;;;+1.
What are the key properties of 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium?
6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium has a molecular weight of 443.35 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-hydroxy-3-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one;oxo(oxonio)vanadium is sourced from PubChem (CID 6850364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).