CAS
89960-36-1 Purity
96%
89960-36-1 Purity
96%
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(Tcnq)2 isoquinoline(N-N-propyl)
CAS
89965-25-3
Catalog Number
ACM89965253
Category
Other Products
Molecular Weight
580.62
Molecular Formula
C36H22N9+
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Specification
Synonyms
(TCNQ)2 ISOQUINOLINE(N-N-PROPYL)
IUPAC Name
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;2-propylisoquinolin-2-ium
Canonical SMILES
CCC[N+]1=CC2=CC=CC=C2C=C1.C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N.C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N
InChI Key
IOMYNHFLYLMBLS-UHFFFAOYSA-N
H-Bond Acceptor
8
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C36H22N9+.
What is the molecular weight of the compound?
The molecular weight of the compound is 580.6 g/mol.
What are the synonyms for the compound?
The synonyms for the compound are (TCNQ)2 ISOQUINOLINE(N-N-PROPYL).
What is the IUPAC name of the compound?
The IUPAC name of the compound is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;2-propylisoquinolin-2-ium.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/2C12H4N4.C12H14N/c2*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2*1-4H;3-7,9-10H,2,8H2,1H3/q;;+1.
What is the InChIKey of the compound?
The InChIKey of the compound is IOMYNHFLYLMBLS-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CCC[N+]1=CC2=CC=CC=C2C=C1.C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N.C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N.
How many hydrogen bond donor counts are there in the compound?
There are 0 hydrogen bond donor counts in the compound.
What is the hydrogen bond acceptor count in the compound?
The hydrogen bond acceptor count in the compound is 8.
How many rotatable bond counts are there in the compound?
There are 2 rotatable bond counts in the compound.
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