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330645-87-9 molecular structure
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[bis(dimethylamino)methylidene](6-chloro-1H-1,2,3-benzotriazol-1-yl)oxidanium; hexafluoro-λ5-phosphanuide

ChemBase ID: 288432
Molecular Formular: C11H15ClF6N5OP
Molecular Mass: 413.6868802
Monoisotopic Mass: 413.06069376
SMILES and InChIs

SMILES:
CN(C)C(=[O+]n1nnc2ccc(Cl)cc12)N(C)C.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CN(C(=[O+]n1nnc2c1cc(Cl)cc2)N(C)C)C
InChI:
InChI=1S/C11H15ClN5O.F6P/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
InChIKey:
ZHHGTMQHUWDEJF-UHFFFAOYSA-N

Cite this record

CBID:288432 http://www.chembase.cn/molecule-288432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[bis(dimethylamino)methylidene](6-chloro-1H-1,2,3-benzotriazol-1-yl)oxidanium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
[bis(dimethylamino)methylidene](6-chloro-1,2,3-benzotriazol-1-yl)oxidanium hexafluorophosphate
Synonyms
2-(6-Chloro-1H-benzo[d][1,2,3]triazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate(V)
CAS Number
330645-87-9
MDL Number
MFCD04973268
PubChem SID
180673963
PubChem CID
42624899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD20263 Please log in.
Data Source Data ID
PubChem 42624899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.12610926  LogD (pH = 7.4) 0.12610927 
Log P 0.12610927  Molar Refractivity 92.7836 cm3
Polarizability 27.697117 Å3 Polar Surface Area 71.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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