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934365-23-8 molecular structure
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[(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine

ChemBase ID: 178164
Molecular Formular: C36H40N2
Molecular Mass: 500.7162
Monoisotopic Mass: 500.31914929
SMILES and InChIs

SMILES:
c12c(cccc1CN(C/C(=C/C#CC(C)(C)C)/C=C/CN(Cc1c3c(ccc1)cccc3)C)C)cccc2
Canonical SMILES:
CN(Cc1cccc2c1cccc2)C/C=C/C(=C\C#CC(C)(C)C)/CN(Cc1cccc2c1cccc2)C
InChI:
InChI=1S/C36H40N2/c1-36(2,3)24-12-14-29(26-38(5)28-33-21-11-19-31-17-7-9-23-35(31)33)15-13-25-37(4)27-32-20-10-18-30-16-6-8-22-34(30)32/h6-11,13-23H,25-28H2,1-5H3/b15-13+,29-14+
InChIKey:
YZZQDUPUWRZTLM-YQGGXCSUSA-N

Cite this record

CBID:178164 http://www.chembase.cn/molecule-178164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine
IUPAC Traditional name
[(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine
Synonyms
(2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-N1,N5-dimethyl-N1,N5-bis(1-naphthalenylmethyl)-2-pentene-1,5-diamine
Terbinafine Dimer Impurity
CAS Number
934365-23-8
PubChem SID
164234074
PubChem CID
11420652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T107510 external link Add to cart
PubChem 11420652 external link
Data Source Data ID Price
TRC
T107510 external link Add to cart Please log in.
Data Source Data ID
PubChem 11420652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9202042  LogD (pH = 7.4) 4.978699 
Log P 8.439985  Molar Refractivity 167.2401 cm3
Polarizability 66.30642 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T107510 external link
A dimeric impurity of the antifungal agent Terbinafine (T107500).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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