butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)

C19H39N3Zr — CID 153433993

IUPACbutan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)
SMILESCCC(C)[N-]CC(C)C1=CC=CC1.CC[N-]C.CC[N-]C.[CH3-].[Zr+4]
InChIInChI=1S/C12H20N.2C3H8N.CH3.Zr/c1-4-11(3)13-9-10(2)12-7-5-6-8-12;2*1-3-4-2;;/h5-7,10-11H,4,8-9H2,1-3H3;2*3H2,1-2H3;1H3;/q4*-1;+4
InChIKeyURYFOILQSDCLMB-UHFFFAOYSA-N
MW400.77 g/mol
LogP6.15
Rot. Bonds7

About butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)

butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+) (PubChem CID 153433993) has the molecular formula C19H39N3Zr and a molecular weight of 400.77 g/mol. Its IUPAC name is butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+).

Molecular Properties

Compound Namebutan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)
PubChem CID153433993
Molecular FormulaC19H39N3Zr
Molecular Weight400.77 g/mol
Exact Mass399.22
IUPAC Namebutan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)
SMILESCCC(C)[N-]CC(C)C1=CC=CC1.CC[N-]C.CC[N-]C.[CH3-].[Zr+4]
InChIInChI=1S/C12H20N.2C3H8N.CH3.Zr/c1-4-11(3)13-9-10(2)12-7-5-6-8-12;2*1-3-4-2;;/h5-7,10-11H,4,8-9H2,1-3H3;2*3H2,1-2H3;1H3;/q4*-1;+4
InChIKeyURYFOILQSDCLMB-UHFFFAOYSA-N
XLogP6.15
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.77
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+) with MolForge

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Related Compounds

butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;titanium(4+)
CID 153433912
butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;bis(dimethylazanide);titanium(4+)
CID 153433971
butan-2-yl(2-cyclopenta-1,3-dien-1-ylethyl)azanide;carbanide;ethyl(methyl)azanide;hafnium(4+)
CID 153433923
1-(5-methylheptan-2-yl)cyclopenta-1,3-diene
CID 163645730
2-cyclopenta-1,3-dien-1-yl-N,N-dimethylpropan-1-amine
CID 45088275
barium(2+);hydride;bis(1-propan-2-ylcyclopenta-1,3-diene)
CID 173388440
carbanide;4-cyclopenta-1,3-dien-1-ylbutyl(propan-2-yl)azanide;ethyl(methyl)azanide;hafnium(4+)
CID 153433949
tris(1-propan-2-ylcyclopenta-1,3-diene);terbium
CID 174728130
(1R,3R)-1,3-di(cyclopenta-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine
CID 138962244
carbanide;4-cyclopenta-1,3-dien-1-ylbutyl(ethyl)azanide;ethyl(methyl)azanide;zirconium(4+)
CID 153433987
carbanide;2-cyclopenta-1,3-dien-1-ylethyl(propan-2-yl)azanide;bis(dimethylazanide);titanium(4+)
CID 153433922
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride
CID 173014987

Frequently Asked Questions

What is the IUPAC name of butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)?
The IUPAC name of butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+) (CID 153433993) is butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+).
What is the SMILES notation for butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)?
The canonical SMILES for butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+) is CCC(C)[N-]CC(C)C1=CC=CC1.CC[N-]C.CC[N-]C.[CH3-].[Zr+4].
What is the InChIKey of butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)?
The InChIKey is URYFOILQSDCLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.2C3H8N.CH3.Zr/c1-4-11(3)13-9-10(2)12-7-5-6-8-12;2*1-3-4-2;;/h5-7,10-11H,4,8-9H2,1-3H3;2*3H2,1-2H3;1H3;/q4*-1;+4.
What are the key properties of butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)?
butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+) has a molecular weight of 400.77 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+) is sourced from PubChem (CID 153433993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).