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60311-02-6 | 1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium,9-(2,4-disulfophenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt
CAS No: 60311-02-6 Catalog No: AG00IAOO MDL No:MFCD00012407
Product Description
Catalog Number:
AG00IAOO
Chemical Name:
1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium,9-(2,4-disulfophenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt
CAS Number:
60311-02-6
Molecular Formula:
C31H30N2O7S2
Molecular Weight:
606.7091
MDL Number:
MFCD00012407
IUPAC Name:
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfobenzenesulfonate
InChI:
InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)
InChI Key:
COIVODZMVVUETJ-UHFFFAOYSA-N
SMILES:
[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)O
EC Number:
262-159-4
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
606.149g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
606.708g/mol
Monoisotopic Mass:
606.149g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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