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6PPD-Q

CAT: 0127-BUP01330-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01330-02Size:5 mg
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CAS Number
2754428-18-5
Synonyms
6PPD-Quinone
MDL Number
MFCD34561806
Purity
=98%
Smiles
O=C1C=C(NC(C)CC(C)C)C(=O)C=C1NC=2C=CC=CC2

Chemical Information

2-((4-Methylpentan-2-yl)amino)-5-(phenylamino)cyclohexa-2,5-diene-1,4-dione

6PPDQ is 6PPD-quinone is an oxidation product of 6PPD (referenced in the Wikipedia article above), an additive intended to prevent damage to tire rubber from ozone.

CAS Number2754428-18-5
PubChem CID154926030
IUPAC Name2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
Molecular FormulaC18H22N2O2
Molecular Weight298.4
XLogP4.1
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity485
SMILES
CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
InChIKey
UBMGKRIXKUIXFQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((4-Methylpentan-2-yl)amino)-5-(phenylamino)cyclohexa-2,5-diene-1,4-dione
CAS: 2754428-18-5
CID: 154926030
Formula: C18H22N2O2
MW: 298.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.4
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass298.168127949
Monoisotopic Mass298.168127949
Topological Polar Surface Area58.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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