1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;3-[[4-[[4-[[4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]-3-methylcyclohexa-2,5-dien-1-ylidene]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-2-methylcyclohexa-2,5-dien-1-yl]diazenyl]naphthalene-1,5-disulfonate

2.1.2 InChI

InChI=1S/C39H34N10O13S4.4Na/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;;;;/h3-12,15-20,31-32,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,40,43,44,45);;;;/q;4*+1/p-4

2.1.3 InChI Key

BLERKJHFMZLRPH-UHFFFAOYSA-J

2.1.4 Canonical SMILES

CC1=CC(=NC2=NC(=NC(=N2)NCCO)N=C3C=CC(C(=C3)C)N=NC4=CC5=C(C=CC=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C=CC1N=NC6=CC7=C(C=CC=C7S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

2.2 Create Date

2017-11-15

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₃₀N₁₀Na₄O₁₃S₄
Molecular Weight	1066.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	9
Exact Mass	1066.0467429 g/mol
Monoisotopic Mass	1066.0467429 g/mol
Topological Polar Surface Area	407 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	2290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently Bonded Unit Count	5

6-Bromo-2-Chloro-8-Cyclopentyl-5-Methylpyrido[2,3-D]Pyrimidin-7(8H)-One

6-Bromo-2-Chloro-8-Cyclopentyl-5-Methylpyrido[2,3-D]Pyrimidin-7(8H)-One

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