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177194-52-4 | Xanthylium, 6-(diethylamino)-1,2,3,4-tetrahydro-4-[(5,8,9,10-tetrahydro-6H-benzo[c]xanthen-11-yl)methylene]-, perchlorate (9CI)
CAS No: 177194-52-4 Catalog No: AG00255K MDL No:
Product Description
Catalog Number:
AG00255K
Chemical Name:
Xanthylium, 6-(diethylamino)-1,2,3,4-tetrahydro-4-[(5,8,9,10-tetrahydro-6H-benzo[c]xanthen-11-yl)methylene]-, perchlorate (9CI)
CAS Number:
177194-52-4
Molecular Formula:
C35H36ClNO6
Molecular Weight:
602.1164
IUPAC Name:
diethyl-[(5E)-5-(6,8,9,10-tetrahydro-5H-benzo[c]xanthen-11-ylmethylidene)-7,8-dihydro-6H-xanthen-3-ylidene]azanium;perchlorate
InChI:
InChI=1S/C35H36NO2.ClHO4/c1-3-36(4-2)30-18-17-24-19-25-10-7-11-26(33(25)37-32(24)22-30)20-27-12-8-13-28-21-29-16-15-23-9-5-6-14-31(23)35(29)38-34(27)28;2-1(3,4)5/h5-6,9,14,17-22H,3-4,7-8,10-13,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/b26-20+;
InChI Key:
NEPJVIZAIQTOPR-ZFUDNRMFSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCN(c1ccc2c(c1)[o+]c1c(c2)CCCC1=CC1=C2OC3=C(C=C2CCC1)CCc1c3cccc1)CC
Properties
Complexity:
1430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
601.223g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.124g/mol
Monoisotopic Mass:
601.223g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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