sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate

C18H20NNaO — CID 23701282

IUPACsodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate
SMILESCc1cccc(C(C)(C)C)c1/N=c1\cccccc1[O-].[Na+]
InChIInChI=1S/C18H21NO.Na/c1-13-9-8-10-14(18(2,3)4)17(13)19-15-11-6-5-7-12-16(15)20;/h5-12H,1-4H3,(H,19,20);/q;+1/p-1
InChIKeyXYDSMJOBFVOICP-UHFFFAOYSA-M
MW289.35 g/mol
LogP0.60
Rot. Bonds1

About sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate

sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate (PubChem CID 23701282) has the molecular formula C18H20NNaO and a molecular weight of 289.35 g/mol. Its IUPAC name is sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate.

Molecular Properties

Compound Namesodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate
PubChem CID23701282
Molecular FormulaC18H20NNaO
Molecular Weight289.35 g/mol
Exact Mass289.14
IUPAC Namesodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate
SMILESCc1cccc(C(C)(C)C)c1/N=c1\cccccc1[O-].[Na+]
InChIInChI=1S/C18H21NO.Na/c1-13-9-8-10-14(18(2,3)4)17(13)19-15-11-6-5-7-12-16(15)20;/h5-12H,1-4H3,(H,19,20);/q;+1/p-1
InChIKeyXYDSMJOBFVOICP-UHFFFAOYSA-M
XLogP0.60
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 7-(2-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate
CID 23721323
potassium 2-tert-butylphenolate
CID 23663693
sodium 2,6-ditert-butylphenolate
CID 23662146
CID 175472927
CID 175472927
N'-(2,6-ditert-butylphenyl)-N-(2-methylphenyl)ethane-1,2-diimine
CID 150901095
benzene;octakis(2,6-ditert-butylphenolate);tetrakis(uranium(2+))
CID 139040418
1-tert-butyl-2-methylbenzene;N,N-dimethylmethanamine;ethane
CID 157275483
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
3-tert-butyl-2-carboxyphenolate
CID 54716567
bis(copper(1+));3,6-ditert-butylbenzene-1,2-diolate;N-(2,6-dimethylphenyl)-1-pyridin-2-ylmethanimine
CID 158112797
2-tert-butyl-6-methylphenol
CID 16678
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372

Frequently Asked Questions

What is the IUPAC name of sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate?
The IUPAC name of sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate (CID 23701282) is sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate.
What is the SMILES notation for sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate?
The canonical SMILES for sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate is Cc1cccc(C(C)(C)C)c1/N=c1\cccccc1[O-].[Na+].
What is the InChIKey of sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate?
The InChIKey is XYDSMJOBFVOICP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO.Na/c1-13-9-8-10-14(18(2,3)4)17(13)19-15-11-6-5-7-12-16(15)20;/h5-12H,1-4H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate?
sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate has a molecular weight of 289.35 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-(2-tert-butyl-6-methylphenyl)iminocyclohepta-1,3,5-trien-1-olate is sourced from PubChem (CID 23701282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).