disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate

C64H92N14Na2O8S2 — CID 101383083

IUPACdisodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate
SMILESCCN(CC)CCNc1nc(NCCc2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCc5cc(C(C)(C)C)c([O-])c(C(C)(C)C)c5)nc(NCCN(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+]
InChIInChI=1S/C64H94N14O8S2.2Na/c1-17-77(18-2)33-31-67-57-71-55(65-29-27-41-35-47(61(5,6)7)53(79)48(36-41)62(8,9)10)73-59(75-57)69-45-25-23-43(51(39-45)87(81,82)83)21-22-44-24-26-46(40-52(44)88(84,85)86)70-60-74-56(72-58(76-60)68-32-34-78(19-3)20-4)66-30-28-42-37-49(63(11,12)13)54(80)50(38-42)64(14,15)16;;/h21-26,35-40,79-80H,17-20,27-34H2,1-16H3,(H,81,82,83)(H,84,85,86)(H3,65,67,69,71,73,75)(H3,66,68,70,72,74,76);;/q;2*+1/p-2/b22-21+;;
InChIKeyIUHDXSSHHPPVCE-ZPZFBZIMSA-L
MW1295.64 g/mol
LogP4.37
Rot. Bonds28

About disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate

disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate (PubChem CID 101383083) has the molecular formula C64H92N14Na2O8S2 and a molecular weight of 1295.64 g/mol. Its IUPAC name is disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate.

Molecular Properties

Compound Namedisodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate
PubChem CID101383083
Molecular FormulaC64H92N14Na2O8S2
Molecular Weight1295.64 g/mol
Exact Mass1294.65
IUPAC Namedisodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate
SMILESCCN(CC)CCNc1nc(NCCc2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCc5cc(C(C)(C)C)c([O-])c(C(C)(C)C)c5)nc(NCCN(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+]
InChIInChI=1S/C64H94N14O8S2.2Na/c1-17-77(18-2)33-31-67-57-71-55(65-29-27-41-35-47(61(5,6)7)53(79)48(36-41)62(8,9)10)73-59(75-57)69-45-25-23-43(51(39-45)87(81,82)83)21-22-44-24-26-46(40-52(44)88(84,85)86)70-60-74-56(72-58(76-60)68-32-34-78(19-3)20-4)66-30-28-42-37-49(63(11,12)13)54(80)50(38-42)64(14,15)16;;/h21-26,35-40,79-80H,17-20,27-34H2,1-16H3,(H,81,82,83)(H,84,85,86)(H3,65,67,69,71,73,75)(H3,66,68,70,72,74,76);;/q;2*+1/p-2/b22-21+;;
InChIKeyIUHDXSSHHPPVCE-ZPZFBZIMSA-L
XLogP4.37
TPSA310.86 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.64
LogP ≤ 54.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate with MolForge

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Related Compounds

disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate
CID 101383081
tetrasodium;2-[[4-[4-[(E)-2-[4-[[4-(carboxylatomethylamino)-6-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]acetate
CID 101383077
5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 88909001
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 139596275
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
CID 173062816
CID 173062816
C.I. Fluorescent Brightener 85
CID 166600387
sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride
CID 173393029
5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 57293795
5-[[4-(4-aminoperoxysulfanylanilino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(diethylamino)propylamino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 58912148

Frequently Asked Questions

What is the IUPAC name of disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate?
The IUPAC name of disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate (CID 101383083) is disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate.
What is the SMILES notation for disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate?
The canonical SMILES for disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate is CCN(CC)CCNc1nc(NCCc2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCc5cc(C(C)(C)C)c([O-])c(C(C)(C)C)c5)nc(NCCN(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+].
What is the InChIKey of disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate?
The InChIKey is IUHDXSSHHPPVCE-ZPZFBZIMSA-L. The full InChI is InChI=1S/C64H94N14O8S2.2Na/c1-17-77(18-2)33-31-67-57-71-55(65-29-27-41-35-47(61(5,6)7)53(79)48(36-41)62(8,9)10)73-59(75-57)69-45-25-23-43(51(39-45)87(81,82)83)21-22-44-24-26-46(40-52(44)88(84,85)86)70-60-74-56(72-58(76-60)68-32-34-78(19-3)20-4)66-30-28-42-37-49(63(11,12)13)54(80)50(38-42)64(14,15)16;;/h21-26,35-40,79-80H,17-20,27-34H2,1-16H3,(H,81,82,83)(H,84,85,86)(H3,65,67,69,71,73,75)(H3,66,68,70,72,74,76);;/q;2*+1/p-2/b22-21+;;.
What are the key properties of disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate?
disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate has a molecular weight of 1295.64 g/mol, XLogP of 4.37, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,6-ditert-butyl-4-[2-[[4-[4-[(E)-2-[4-[[4-[2-(3,5-ditert-butyl-4-oxidophenyl)ethylamino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[2-(diethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenolate is sourced from PubChem (CID 101383083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).