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85283-88-1 | 1-Ethyl-2-(1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-2,2,4-trimethyl-6-quinolyl)benz(cd)indolium methyl sulphate
CAS No: 85283-88-1 Catalog No: AG004UYP MDL No:
Product Description
Catalog Number:
AG004UYP
Chemical Name:
1-Ethyl-2-(1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-2,2,4-trimethyl-6-quinolyl)benz(cd)indolium methyl sulphate
CAS Number:
85283-88-1
Molecular Formula:
C28H34N2O5S
Molecular Weight:
510.6450
IUPAC Name:
2-[(6E)-6-(1-ethylbenzo[cd]indol-2-ylidene)-2,2,4-trimethyl-3,4-dihydroquinolin-1-ium-1-yl]ethanol;methyl sulfate
InChI:
InChI=1S/C27H31N2O.CH4O4S/c1-5-28-24-11-7-9-19-8-6-10-21(25(19)24)26(28)20-12-13-23-22(16-20)18(2)17-27(3,4)29(23)14-15-30;1-5-6(2,3)4/h6-13,16,18,30H,5,14-15,17H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
KSFIHOSCNRHTLS-UHFFFAOYSA-M
SMILES:
COS(=O)(=O)[O-].OCCN1c2ccc(cc2C(CC1(C)C)C)C1=[N+](CC)c2c3c1cccc3ccc2
EC Number:
286-616-2
Properties
Complexity:
921
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
510.219g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
510.649g/mol
Monoisotopic Mass:
510.219g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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