hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)

C75H62N4Na6O26S8 — CID 159093508

IUPAChexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)
SMILESCc1[c-]c(C)c(Nc2[c-]cc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])/c(=[NH+]/c5c(C)cc(C(C)(C)c6cc(C)c(Nc7[c-]cc8c(-c9ccccc9S(=O)(=O)[O-])c9cc(S(=O)(=O)[O-])/c(=[NH+]/c%10c(C)cc(C)c(S(=O)(=O)[O-])c%10C)cc-9oc8c7)c(C)c6)cc5C)cc-4oc3c2)c(C)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C75H65N4O17S5.6Na.3O3S/c1-38-25-39(2)70(40(3)26-38)76-50-21-23-52-60(32-50)95-62-36-58(66(99(86,87)88)34-56(62)68(52)54-17-13-15-19-64(54)97(80,81)82)78-72-44(7)30-49(31-45(72)8)75(11,12)48-28-42(5)71(43(6)29-48)77-51-22-24-53-61(33-51)96-63-37-59(79-73-41(4)27-46(9)74(47(73)10)101(92,93)94)67(100(89,90)91)35-57(63)69(53)55-18-14-16-20-65(55)98(83,84)85;;;;;;;3*1-4(2)3/h13-20,23-25,27-37,76-77H,1-12H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94);;;;;;;;;/q-3;6*+1;;;/p-3/b78-58+,79-59+;;;;;;;;;
InChIKeyVQJCYNCQEPCOHJ-ZQMIDOTLSA-K
MW1829.80 g/mol
LogP-10.82
Rot. Bonds15

About hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)

hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide) (PubChem CID 159093508) has the molecular formula C75H62N4Na6O26S8 and a molecular weight of 1829.80 g/mol. Its IUPAC name is hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide).

Molecular Properties

Compound Namehexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)
PubChem CID159093508
Molecular FormulaC75H62N4Na6O26S8
Molecular Weight1829.80 g/mol
Exact Mass1828.08
IUPAC Namehexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)
SMILESCc1[c-]c(C)c(Nc2[c-]cc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])/c(=[NH+]/c5c(C)cc(C(C)(C)c6cc(C)c(Nc7[c-]cc8c(-c9ccccc9S(=O)(=O)[O-])c9cc(S(=O)(=O)[O-])/c(=[NH+]/c%10c(C)cc(C)c(S(=O)(=O)[O-])c%10C)cc-9oc8c7)c(C)c6)cc5C)cc-4oc3c2)c(C)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C75H65N4O17S5.6Na.3O3S/c1-38-25-39(2)70(40(3)26-38)76-50-21-23-52-60(32-50)95-62-36-58(66(99(86,87)88)34-56(62)68(52)54-17-13-15-19-64(54)97(80,81)82)78-72-44(7)30-49(31-45(72)8)75(11,12)48-28-42(5)71(43(6)29-48)77-51-22-24-53-61(33-51)96-63-37-59(79-73-41(4)27-46(9)74(47(73)10)101(92,93)94)67(100(89,90)91)35-57(63)69(53)55-18-14-16-20-65(55)98(83,84)85;;;;;;;3*1-4(2)3/h13-20,23-25,27-37,76-77H,1-12H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94);;;;;;;;;/q-3;6*+1;;;/p-3/b78-58+,79-59+;;;;;;;;;
InChIKeyVQJCYNCQEPCOHJ-ZQMIDOTLSA-K
XLogP-10.82
TPSA517.91 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001829.80
LogP ≤ 5-10.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)?
The IUPAC name of hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide) (CID 159093508) is hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide).
What is the SMILES notation for hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)?
The canonical SMILES for hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide) is Cc1[c-]c(C)c(Nc2[c-]cc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])/c(=[NH+]/c5c(C)cc(C(C)(C)c6cc(C)c(Nc7[c-]cc8c(-c9ccccc9S(=O)(=O)[O-])c9cc(S(=O)(=O)[O-])/c(=[NH+]/c%10c(C)cc(C)c(S(=O)(=O)[O-])c%10C)cc-9oc8c7)c(C)c6)cc5C)cc-4oc3c2)c(C)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)?
The InChIKey is VQJCYNCQEPCOHJ-ZQMIDOTLSA-K. The full InChI is InChI=1S/C75H65N4O17S5.6Na.3O3S/c1-38-25-39(2)70(40(3)26-38)76-50-21-23-52-60(32-50)95-62-36-58(66(99(86,87)88)34-56(62)68(52)54-17-13-15-19-64(54)97(80,81)82)78-72-44(7)30-49(31-45(72)8)75(11,12)48-28-42(5)71(43(6)29-48)77-51-22-24-53-61(33-51)96-63-37-59(79-73-41(4)27-46(9)74(47(73)10)101(92,93)94)67(100(89,90)91)35-57(63)69(53)55-18-14-16-20-65(55)98(83,84)85;;;;;;;3*1-4(2)3/h13-20,23-25,27-37,76-77H,1-12H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94);;;;;;;;;/q-3;6*+1;;;/p-3/b78-58+,79-59+;;;;;;;;;.
What are the key properties of hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide)?
hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide) has a molecular weight of 1829.80 g/mol, XLogP of -10.82, 15 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;6-[4-[2-[3,5-dimethyl-4-[[2-sulfonato-9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-7H-xanthen-7-id-3-ylidene]azaniumyl]phenyl]propan-2-yl]-2,6-dimethylanilino]-9-(2-sulfonatophenyl)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 159093508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).