[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel

C43H58N2NiO2 — CID 164543975

IUPAC[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel
SMILESCCCCCCCCCCCCCCC/C=C/CN(C)C(=O)c1ccccc1-c1c2ccc(=[Ni])cc-2oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C43H58N2O2.Ni/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33-44(4)43(46)37-28-23-22-27-36(37)42-38-29-24-25-30-40(38)47-41-34-35(31-32-39(41)42)45(6-2)7-3;/h21-24,26-32,34H,5-20,33H2,1-4H3;/b26-21+;
InChIKeyYJHZASUHTISJMD-HCPJHKKFSA-N
MW693.64 g/mol
LogP12.24
Rot. Bonds21

About [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel

[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel (PubChem CID 164543975) has the molecular formula C43H58N2NiO2 and a molecular weight of 693.64 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel
PubChem CID164543975
Molecular FormulaC43H58N2NiO2
Molecular Weight693.64 g/mol
Exact Mass692.39
IUPAC Name[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel
SMILESCCCCCCCCCCCCCCC/C=C/CN(C)C(=O)c1ccccc1-c1c2ccc(=[Ni])cc-2oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C43H58N2O2.Ni/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33-44(4)43(46)37-28-23-22-27-36(37)42-38-29-24-25-30-40(38)47-41-34-35(31-32-39(41)42)45(6-2)7-3;/h21-24,26-32,34H,5-20,33H2,1-4H3;/b26-21+;
InChIKeyYJHZASUHTISJMD-HCPJHKKFSA-N
XLogP12.24
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(E)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
CID 164544002
ethyl-[6-[ethyl(2,2,2-trifluoroethyl)amino]-9-[2-[methyl-[(Z)-octadec-9-enyl]carbamoyl]phenyl]xanthen-3-ylidene]-(2,2,2-trifluoroethyl)azanium
CID 164544001
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
[9-[2-(2,6-dibutyl-1,1,3,5-tetraoxo-1,2,6-thiadiazinane-4-carbonyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 18714472
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel?
The IUPAC name of [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel (CID 164543975) is [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel.
What is the SMILES notation for [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel?
The canonical SMILES for [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel is CCCCCCCCCCCCCCC/C=C/CN(C)C(=O)c1ccccc1-c1c2ccc(=[Ni])cc-2oc2cc(N(CC)CC)ccc12.
What is the InChIKey of [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel?
The InChIKey is YJHZASUHTISJMD-HCPJHKKFSA-N. The full InChI is InChI=1S/C43H58N2O2.Ni/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33-44(4)43(46)37-28-23-22-27-36(37)42-38-29-24-25-30-40(38)47-41-34-35(31-32-39(41)42)45(6-2)7-3;/h21-24,26-32,34H,5-20,33H2,1-4H3;/b26-21+;.
What are the key properties of [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel?
[6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel has a molecular weight of 693.64 g/mol, XLogP of 12.24, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[methyl-[(E)-octadec-2-enyl]carbamoyl]phenyl]xanthen-3-ylidene]nickel is sourced from PubChem (CID 164543975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).