copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate

C16H26ClCuN3O5 — CID 139041428

IUPACcopper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate
SMILESCN(C)CCN(C)C.[Cu+2].[H]/N=C(C)/C=C(\[O-])c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H11NO.C6H16N2.ClHO4.Cu/c1-8(11)7-10(12)9-5-3-2-4-6-9;1-7(2)5-6-8(3)4;2-1(3,4)5;/h2-7,11-12H,1H3;5-6H2,1-4H3;(H,2,3,4,5);/q;;;+2/p-2/b10-7-,11-8+;;;
InChIKeyQRTPVQDVLDIASX-HXPCYHPLSA-L
MW439.40 g/mol
LogP-3.22
Rot. Bonds5

About copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate

copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate (PubChem CID 139041428) has the molecular formula C16H26ClCuN3O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate.

Molecular Properties

Compound Namecopper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate
PubChem CID139041428
Molecular FormulaC16H26ClCuN3O5
Molecular Weight439.40 g/mol
Exact Mass438.09
IUPAC Namecopper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate
SMILESCN(C)CCN(C)C.[Cu+2].[H]/N=C(C)/C=C(\[O-])c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H11NO.C6H16N2.ClHO4.Cu/c1-8(11)7-10(12)9-5-3-2-4-6-9;1-7(2)5-6-8(3)4;2-1(3,4)5;/h2-7,11-12H,1H3;5-6H2,1-4H3;(H,2,3,4,5);/q;;;+2/p-2/b10-7-,11-8+;;;
InChIKeyQRTPVQDVLDIASX-HXPCYHPLSA-L
XLogP-3.22
TPSA145.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate?
The IUPAC name of copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate (CID 139041428) is copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate.
What is the SMILES notation for copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate?
The canonical SMILES for copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate is CN(C)CCN(C)C.[Cu+2].[H]/N=C(C)/C=C(\[O-])c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate?
The InChIKey is QRTPVQDVLDIASX-HXPCYHPLSA-L. The full InChI is InChI=1S/C10H11NO.C6H16N2.ClHO4.Cu/c1-8(11)7-10(12)9-5-3-2-4-6-9;1-7(2)5-6-8(3)4;2-1(3,4)5;/h2-7,11-12H,1H3;5-6H2,1-4H3;(H,2,3,4,5);/q;;;+2/p-2/b10-7-,11-8+;;;.
What are the key properties of copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate?
copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate has a molecular weight of 439.40 g/mol, XLogP of -3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(Z)-3-imino-1-phenylbut-1-en-1-olate;N,N,N',N'-tetramethylethane-1,2-diamine;perchlorate is sourced from PubChem (CID 139041428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).