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93964-86-4 Purity
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93964-86-4 Purity
96%
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N-[2-(Dodecyloxy)ethyl]-N-ethyl-4-[(2-mesyl-4-nitrophenyl)azo]aniline
CAS
93964-90-0
Catalog Number
ACM93964900
Category
Other Products
Molecular Weight
560.748460 [g/mol]
Molecular Formula
C29H44N4O5S
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Specification
Synonyms
EINECS 300-938-3, CID3023120, N-(2-(Dodecyloxy)ethyl)-N-ethyl-4-((2-mesyl-4-nitrophenyl)azo)aniline, 93964-90-0
IUPAC Name
N-(2-dodecoxyethyl)-N-ethyl-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]aniline
Canonical SMILES
CCCCCCCCCCCCOCCN(CC)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C
InChI Key
RKBNMTZAMLNIGP-UHFFFAOYSA-N
Boiling Point
706.1ºC at 760mmHg
Flash Point
380.8ºC
Density
1.14g/cm³
EC Number
300-938-3
Exact Mass
560.30300
H-Bond Acceptor
8
H-Bond Donor
0
What is the molecular formula of the compound described in the reference?
The molecular formula is C29H44N4O5S.
When was the compound first created, according to the reference?
The compound was first created on August 8, 2005.
What is the molecular weight of the compound?
The molecular weight is 560.8 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is N-(2-dodecoxyethyl)-N-ethyl-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]aniline.
What is the Canonical SMILES representation of the compound?
The Canonical SMILES representation is CCCCCCCCCCCCOCCN(CC)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C.
How many hydrogen bond acceptor counts are there in the compound?
There are 8 hydrogen bond acceptor counts in the compound.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 8.7.
What is the topological polar surface area of the compound?
The topological polar surface area is 126 Ų.
How many rotatable bond counts are there in the compound?
There are 19 rotatable bond counts in the compound.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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93964-89-7 Purity
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