carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)

C15H31NOZr — CID 59953168

IUPACcarbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)
SMILESC=C(NC(O)C(C)(C)C)[C-]1CCCC1.[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C12H22NO.3CH3.Zr/c1-9(10-7-5-6-8-10)13-11(14)12(2,3)4;;;;/h11,13-14H,1,5-8H2,2-4H3;3*1H3;/q4*-1;+4
InChIKeyAPWGWJPGGVGFHQ-UHFFFAOYSA-N
MW332.64 g/mol
LogP3.95
Rot. Bonds3

About carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)

carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+) (PubChem CID 59953168) has the molecular formula C15H31NOZr and a molecular weight of 332.64 g/mol. Its IUPAC name is carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+).

Molecular Properties

Compound Namecarbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)
PubChem CID59953168
Molecular FormulaC15H31NOZr
Molecular Weight332.64 g/mol
Exact Mass331.15
IUPAC Namecarbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)
SMILESC=C(NC(O)C(C)(C)C)[C-]1CCCC1.[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C12H22NO.3CH3.Zr/c1-9(10-7-5-6-8-10)13-11(14)12(2,3)4;;;;/h11,13-14H,1,5-8H2,2-4H3;3*1H3;/q4*-1;+4
InChIKeyAPWGWJPGGVGFHQ-UHFFFAOYSA-N
XLogP3.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)?
The IUPAC name of carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+) (CID 59953168) is carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+).
What is the SMILES notation for carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)?
The canonical SMILES for carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+) is C=C(NC(O)C(C)(C)C)[C-]1CCCC1.[CH3-].[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)?
The InChIKey is APWGWJPGGVGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO.3CH3.Zr/c1-9(10-7-5-6-8-10)13-11(14)12(2,3)4;;;;/h11,13-14H,1,5-8H2,2-4H3;3*1H3;/q4*-1;+4.
What are the key properties of carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+)?
carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+) has a molecular weight of 332.64 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-(1-cyclopentylethenylamino)-2,2-dimethylpropan-1-ol;zirconium(4+) is sourced from PubChem (CID 59953168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).