[2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite

C41H45N12O15S5- — CID 22956737

IUPAC[2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite
SMILESCCN(CC)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(C)ccc5S(=O)(=O)O)nc(N(CC)CC)n4)cc3SOOO)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)[O-])n1
InChIInChI=1S/C41H46N12O15S5/c1-6-52(7-2)40-49-37(46-38(50-40)44-30-23-29(71(57,58)59)17-18-32(30)66-70(55)56)43-28-16-14-26(35(22-28)73(63,64)65)12-11-25-13-15-27(21-33(25)69-68-67-54)42-36-47-39(51-41(48-36)53(8-3)9-4)45-31-20-24(5)10-19-34(31)72(60,61)62/h10-23,54H,6-9H2,1-5H3,(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,42,45,47,48,51)(H2,43,44,46,49,50)/p-1/b12-11+
InChIKeyDTSFKYHIYGGWOZ-VAWYXSNFSA-M
MW1106.21 g/mol
LogP6.54
Rot. Bonds24

About [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite

[2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite (PubChem CID 22956737) has the molecular formula C41H45N12O15S5- and a molecular weight of 1106.21 g/mol. Its IUPAC name is [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite.

Molecular Properties

Compound Name[2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite
PubChem CID22956737
Molecular FormulaC41H45N12O15S5-
Molecular Weight1106.21 g/mol
Exact Mass1105.17
IUPAC Name[2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite
SMILESCCN(CC)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(C)ccc5S(=O)(=O)O)nc(N(CC)CC)n4)cc3SOOO)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)[O-])n1
InChIInChI=1S/C41H46N12O15S5/c1-6-52(7-2)40-49-37(46-38(50-40)44-30-23-29(71(57,58)59)17-18-32(30)66-70(55)56)43-28-16-14-26(35(22-28)73(63,64)65)12-11-25-13-15-27(21-33(25)69-68-67-54)42-36-47-39(51-41(48-36)53(8-3)9-4)45-31-20-24(5)10-19-34(31)72(60,61)62/h10-23,54H,6-9H2,1-5H3,(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,42,45,47,48,51)(H2,43,44,46,49,50)/p-1/b12-11+
InChIKeyDTSFKYHIYGGWOZ-VAWYXSNFSA-M
XLogP6.54
TPSA383.10 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.21
LogP ≤ 56.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite?
The IUPAC name of [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite (CID 22956737) is [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite.
What is the SMILES notation for [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite?
The canonical SMILES for [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite is CCN(CC)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(C)ccc5S(=O)(=O)O)nc(N(CC)CC)n4)cc3SOOO)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)[O-])n1.
What is the InChIKey of [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite?
The InChIKey is DTSFKYHIYGGWOZ-VAWYXSNFSA-M. The full InChI is InChI=1S/C41H46N12O15S5/c1-6-52(7-2)40-49-37(46-38(50-40)44-30-23-29(71(57,58)59)17-18-32(30)66-70(55)56)43-28-16-14-26(35(22-28)73(63,64)65)12-11-25-13-15-27(21-33(25)69-68-67-54)42-36-47-39(51-41(48-36)53(8-3)9-4)45-31-20-24(5)10-19-34(31)72(60,61)62/h10-23,54H,6-9H2,1-5H3,(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,42,45,47,48,51)(H2,43,44,46,49,50)/p-1/b12-11+.
What are the key properties of [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite?
[2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite has a molecular weight of 1106.21 g/mol, XLogP of 6.54, 24 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(5-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl] sulfite is sourced from PubChem (CID 22956737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).