carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium

C12H21NO2VW-2 — CID 59969561

IUPACcarbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium
SMILESC#COC(C([CH2-])C)C(C(C)=O)N(C)C.[CH3-].[V].[W]
InChIInChI=1S/C11H18NO2.CH3.V.W/c1-7-14-11(8(2)3)10(9(4)13)12(5)6;;;/h1,8,10-11H,2H2,3-6H3;1H3;;/q2*-1;;
InChIKeyMAIROHRCKNVCIM-UHFFFAOYSA-N
MW446.09 g/mol
LogP1.40
Rot. Bonds5

About carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium

carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium (PubChem CID 59969561) has the molecular formula C12H21NO2VW-2 and a molecular weight of 446.09 g/mol. Its IUPAC name is carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium.

Molecular Properties

Compound Namecarbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium
PubChem CID59969561
Molecular FormulaC12H21NO2VW-2
Molecular Weight446.09 g/mol
Exact Mass446.05
IUPAC Namecarbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium
SMILESC#COC(C([CH2-])C)C(C(C)=O)N(C)C.[CH3-].[V].[W]
InChIInChI=1S/C11H18NO2.CH3.V.W/c1-7-14-11(8(2)3)10(9(4)13)12(5)6;;;/h1,8,10-11H,2H2,3-6H3;1H3;;/q2*-1;;
InChIKeyMAIROHRCKNVCIM-UHFFFAOYSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.09
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium?
The IUPAC name of carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium (CID 59969561) is carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium.
What is the SMILES notation for carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium?
The canonical SMILES for carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium is C#COC(C([CH2-])C)C(C(C)=O)N(C)C.[CH3-].[V].[W].
What is the InChIKey of carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium?
The InChIKey is MAIROHRCKNVCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO2.CH3.V.W/c1-7-14-11(8(2)3)10(9(4)13)12(5)6;;;/h1,8,10-11H,2H2,3-6H3;1H3;;/q2*-1;;.
What are the key properties of carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium?
carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium has a molecular weight of 446.09 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-(dimethylamino)-4-ethynoxy-5-methanidylhexan-2-one;tungsten;vanadium is sourced from PubChem (CID 59969561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).