(2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane

C26H46NNiO2 — CID 59412370

IUPAC(2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane
SMILESCC(C)/C([C-]=O)=C\C=C\C=C(\C(=O)N(C(C)C)C(C)C)C(C)C.[CH2-]CC.[CH2-]CC.[Ni+3]
InChIInChI=1S/C20H32NO2.2C3H7.Ni/c1-14(2)18(13-22)11-9-10-12-19(15(3)4)20(23)21(16(5)6)17(7)8;2*1-3-2;/h9-12,14-17H,1-8H3;2*1,3H2,2H3;/q3*-1;+3/b10-9+,18-11-,19-12+;;;
InChIKeyDQZAEGZJPUKHAQ-QJUMSBEYSA-N
MW463.35 g/mol
LogP6.92
Rot. Bonds8

About (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane

(2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane (PubChem CID 59412370) has the molecular formula C26H46NNiO2 and a molecular weight of 463.35 g/mol. Its IUPAC name is (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane.

Molecular Properties

Compound Name(2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane
PubChem CID59412370
Molecular FormulaC26H46NNiO2
Molecular Weight463.35 g/mol
Exact Mass462.29
IUPAC Name(2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane
SMILESCC(C)/C([C-]=O)=C\C=C\C=C(\C(=O)N(C(C)C)C(C)C)C(C)C.[CH2-]CC.[CH2-]CC.[Ni+3]
InChIInChI=1S/C20H32NO2.2C3H7.Ni/c1-14(2)18(13-22)11-9-10-12-19(15(3)4)20(23)21(16(5)6)17(7)8;2*1-3-2;/h9-12,14-17H,1-8H3;2*1,3H2,2H3;/q3*-1;+3/b10-9+,18-11-,19-12+;;;
InChIKeyDQZAEGZJPUKHAQ-QJUMSBEYSA-N
XLogP6.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane?
The IUPAC name of (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane (CID 59412370) is (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane.
What is the SMILES notation for (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane?
The canonical SMILES for (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane is CC(C)/C([C-]=O)=C\C=C\C=C(\C(=O)N(C(C)C)C(C)C)C(C)C.[CH2-]CC.[CH2-]CC.[Ni+3].
What is the InChIKey of (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane?
The InChIKey is DQZAEGZJPUKHAQ-QJUMSBEYSA-N. The full InChI is InChI=1S/C20H32NO2.2C3H7.Ni/c1-14(2)18(13-22)11-9-10-12-19(15(3)4)20(23)21(16(5)6)17(7)8;2*1-3-2;/h9-12,14-17H,1-8H3;2*1,3H2,2H3;/q3*-1;+3/b10-9+,18-11-,19-12+;;;.
What are the key properties of (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane?
(2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane has a molecular weight of 463.35 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8-methyl-7-(oxomethyl)-N,N,2-tri(propan-2-yl)nona-2,4,6-trienamide;nickel(3+);propane is sourced from PubChem (CID 59412370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).