hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

C45H47N11Na6O22S6 — CID 58471385

IUPAChexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
SMILESCC(O)CN(CC(C)O)c1nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H53N11O22S6.6Na/c1-24(57)20-55(21-25(2)58)44-50-40(49-42(53-44)47-34-18-32(79(61,62)63)11-13-36(34)81(67,68)69)16-28-5-6-29(38(15-28)83(73,74)75)7-8-30-9-10-31(17-39(30)84(76,77)78)46-41-51-43(54-45(52-41)56(22-26(3)59)23-27(4)60)48-35-19-33(80(64,65)66)12-14-37(35)82(70,71)72;;;;;;/h5-15,17-19,24-27,57-60H,16,20-23H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,47,49,50,53)(H2,46,48,51,52,54);;;;;;/q;6*+1/p-6/b8-7+;;;;;;
InChIKeyOVSFQXPSKSOJPU-FBJMTUJNSA-H
MW1424.27 g/mol
LogP-18.37
Rot. Bonds26

About hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (PubChem CID 58471385) has the molecular formula C45H47N11Na6O22S6 and a molecular weight of 1424.27 g/mol. Its IUPAC name is hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

Molecular Properties

Compound Namehexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
PubChem CID58471385
Molecular FormulaC45H47N11Na6O22S6
Molecular Weight1424.27 g/mol
Exact Mass1423.06
IUPAC Namehexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
SMILESCC(O)CN(CC(C)O)c1nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H53N11O22S6.6Na/c1-24(57)20-55(21-25(2)58)44-50-40(49-42(53-44)47-34-18-32(79(61,62)63)11-13-36(34)81(67,68)69)16-28-5-6-29(38(15-28)83(73,74)75)7-8-30-9-10-31(17-39(30)84(76,77)78)46-41-51-43(54-45(52-41)56(22-26(3)59)23-27(4)60)48-35-19-33(80(64,65)66)12-14-37(35)82(70,71)72;;;;;;/h5-15,17-19,24-27,57-60H,16,20-23H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,47,49,50,53)(H2,46,48,51,52,54);;;;;;/q;6*+1/p-6/b8-7+;;;;;;
InChIKeyOVSFQXPSKSOJPU-FBJMTUJNSA-H
XLogP-18.37
TPSA544.03 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.27
LogP ≤ 5-18.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?
The IUPAC name of hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (CID 58471385) is hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.
What is the SMILES notation for hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?
The canonical SMILES for hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is CC(O)CN(CC(C)O)c1nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?
The InChIKey is OVSFQXPSKSOJPU-FBJMTUJNSA-H. The full InChI is InChI=1S/C45H53N11O22S6.6Na/c1-24(57)20-55(21-25(2)58)44-50-40(49-42(53-44)47-34-18-32(79(61,62)63)11-13-36(34)81(67,68)69)16-28-5-6-29(38(15-28)83(73,74)75)7-8-30-9-10-31(17-39(30)84(76,77)78)46-41-51-43(54-45(52-41)56(22-26(3)59)23-27(4)60)48-35-19-33(80(64,65)66)12-14-37(35)82(70,71)72;;;;;;/h5-15,17-19,24-27,57-60H,16,20-23H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,47,49,50,53)(H2,46,48,51,52,54);;;;;;/q;6*+1/p-6/b8-7+;;;;;;.
What are the key properties of hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?
hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate has a molecular weight of 1424.27 g/mol, XLogP of -18.37, 26 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 58471385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).