CAS
93-98-1 Purity
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93-98-1 Purity
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6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate
CAS
93981-03-4
Catalog Number
ACM93981034
Category
Other Products
Molecular Weight
454.94588
Molecular Formula
C22H22ClN2O.C3H5O3
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Specification
Synonyms
6-Chloro-2-(4-(ethyl(2-hydroxyethyl)amino)phenyl)-1-methylbenz(cd)indolium lactate; EINECS 301-084-4;
IUPAC Name
2-[4-(6-chloro-1-methylbenzo[cd]indol-1-ium-2-yl)-N-ethylanilino]ethanol;2-hydroxypropanoate
Canonical SMILES
CCN(CCO)C1=CC=C(C=C1)C2=[N+](C3=C4C2=CC=CC4=C(C=C3)Cl)C.CC(C(=O)[O-])O
InChI Key
JJMPGOGDFFODPP-UHFFFAOYSA-M
Density
g/cm³
EC Number
301-084-4
Exact Mass
454.16600
What is the molecular formula of 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate?
The molecular formula is C25H27ClN2O4.
When was 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate created and last modified?
It was created on August 20, 2009, and last modified on December 30, 2023.
What is the IUPAC name of 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate?
The IUPAC name is 2-[4-(6-chloro-1-methylbenzo[cd]indol-1-ium-2-yl)-N-ethylanilino]ethanol; 2-hydroxypropanoate.
What is the InChI of 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate?
The InChI is InChI=1S/C22H22ClN2O.C3H6O3/c1-3-25(13-14-26)16-9-7-15(8-10-16)22-18-6-4-5-17-19(23)11-12-20(21(17)18)24(22)2;1-2(4)3(5)6/h4-12,26H,3,13-14H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1.
How many hydrogen bond donor counts does 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate have?
It has 2 hydrogen bond donor counts.
What is the exact mass of 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate?
The exact mass is 454.1659350 g/mol.
How many rotatable bond counts does 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate have?
It has 5 rotatable bond counts.
What is the topological polar surface area of 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate?
The topological polar surface area is 86.8 Å2.
How many defined atom stereocenter counts does 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate have?
It has 0 defined atom stereocenter counts.
What is the covalently-bonded unit count of 6-Chloro-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-1-methylbenz[cd]indolium lactate?
The covalently-bonded unit count is 2.
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