nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline

C30H46N4Ni — CID 87876930

IUPACnickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline
SMILESCCCCCCCCNc1cccc(/N=C/C=N/c2cccc(NCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C30H46N4.Ni/c1-3-5-7-9-11-13-21-31-27-17-15-19-29(25-27)33-23-24-34-30-20-16-18-28(26-30)32-22-14-12-10-8-6-4-2;/h15-20,23-26,31-32H,3-14,21-22H2,1-2H3;/b33-23+,34-24+;
InChIKeyRFWSXPJPZMDJSJ-KKSXEPMBSA-N
MW521.42 g/mol
LogP9.33
Rot. Bonds19

About nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline

nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline (PubChem CID 87876930) has the molecular formula C30H46N4Ni and a molecular weight of 521.42 g/mol. Its IUPAC name is nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline.

Molecular Properties

Compound Namenickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline
PubChem CID87876930
Molecular FormulaC30H46N4Ni
Molecular Weight521.42 g/mol
Exact Mass520.31
IUPAC Namenickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline
SMILESCCCCCCCCNc1cccc(/N=C/C=N/c2cccc(NCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C30H46N4.Ni/c1-3-5-7-9-11-13-21-31-27-17-15-19-29(25-27)33-23-24-34-30-20-16-18-28(26-30)32-22-14-12-10-8-6-4-2;/h15-20,23-26,31-32H,3-14,21-22H2,1-2H3;/b33-23+,34-24+;
InChIKeyRFWSXPJPZMDJSJ-KKSXEPMBSA-N
XLogP9.33
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 19708209
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3-N-octadecylbenzene-1,3-diamine
CID 154090035
3-bromo-N-octylaniline
CID 43129310
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-hexyl-3-methoxyaniline
CID 15500485
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-dodecyl-3-methylsulfanylaniline
CID 63489797
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
3-butoxy-N-octylaniline
CID 54800685

Frequently Asked Questions

What is the IUPAC name of nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline?
The IUPAC name of nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline (CID 87876930) is nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline.
What is the SMILES notation for nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline?
The canonical SMILES for nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline is CCCCCCCCNc1cccc(/N=C/C=N/c2cccc(NCCCCCCCC)c2)c1.[Ni].
What is the InChIKey of nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline?
The InChIKey is RFWSXPJPZMDJSJ-KKSXEPMBSA-N. The full InChI is InChI=1S/C30H46N4.Ni/c1-3-5-7-9-11-13-21-31-27-17-15-19-29(25-27)33-23-24-34-30-20-16-18-28(26-30)32-22-14-12-10-8-6-4-2;/h15-20,23-26,31-32H,3-14,21-22H2,1-2H3;/b33-23+,34-24+;.
What are the key properties of nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline?
nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline has a molecular weight of 521.42 g/mol, XLogP of 9.33, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;N-octyl-3-[2-[3-(octylamino)phenyl]iminoethylideneamino]aniline is sourced from PubChem (CID 87876930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).