carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)

C15H30Cl2N2Zr — CID 20647672

IUPACcarbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)
SMILESCNC(NC(C)(C)[C-]1CC=CC1)C(C)(C)C.Cl[Zr+2]Cl.[CH3-]
InChIInChI=1S/C14H27N2.CH3.2ClH.Zr/c1-13(2,3)12(15-6)16-14(4,5)11-9-7-8-10-11;;;;/h7-8,12,15-16H,9-10H2,1-6H3;1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXAKNMGFBIISXFR-UHFFFAOYSA-L
MW400.55 g/mol
LogP4.70
Rot. Bonds4

About carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)

carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+) (PubChem CID 20647672) has the molecular formula C15H30Cl2N2Zr and a molecular weight of 400.55 g/mol. Its IUPAC name is carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)
PubChem CID20647672
Molecular FormulaC15H30Cl2N2Zr
Molecular Weight400.55 g/mol
Exact Mass398.08
IUPAC Namecarbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)
SMILESCNC(NC(C)(C)[C-]1CC=CC1)C(C)(C)C.Cl[Zr+2]Cl.[CH3-]
InChIInChI=1S/C14H27N2.CH3.2ClH.Zr/c1-13(2,3)12(15-6)16-14(4,5)11-9-7-8-10-11;;;;/h7-8,12,15-16H,9-10H2,1-6H3;1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXAKNMGFBIISXFR-UHFFFAOYSA-L
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
CID 54472086
1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine
CID 20647673
1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
CID 54472087

Frequently Asked Questions

What is the IUPAC name of carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)?
The IUPAC name of carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+) (CID 20647672) is carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+).
What is the SMILES notation for carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)?
The canonical SMILES for carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+) is CNC(NC(C)(C)[C-]1CC=CC1)C(C)(C)C.Cl[Zr+2]Cl.[CH3-].
What is the InChIKey of carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)?
The InChIKey is XAKNMGFBIISXFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H27N2.CH3.2ClH.Zr/c1-13(2,3)12(15-6)16-14(4,5)11-9-7-8-10-11;;;;/h7-8,12,15-16H,9-10H2,1-6H3;1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)?
carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+) has a molecular weight of 400.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+) is sourced from PubChem (CID 20647672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).