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

C66H96N14Na2O8S2 — CID 101383081

IUPACdisodium;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
SMILESCCN(CC)CCCNc1nc(NCCc2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(NCCc5cc(C(C)(C)C)c([O-])c(C(C)(C)C)c5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+]
InChIInChI=1S/C66H98N14O8S2.2Na/c1-17-79(18-2)35-21-31-67-57-73-59(69-33-29-43-37-49(63(5,6)7)55(81)50(38-43)64(8,9)10)77-61(75-57)71-47-27-25-45(53(41-47)89(83,84)85)23-24-46-26-28-48(42-54(46)90(86,87)88)72-62-76-58(68-32-22-36-80(19-3)20-4)74-60(78-62)70-34-30-44-39-51(65(11,12)13)56(82)52(40-44)66(14,15)16;;/h23-28,37-42,81-82H,17-22,29-36H2,1-16H3,(H,83,84,85)(H,86,87,88)(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78);;/q;2*+1/p-2/b24-23+;;
InChIKeyLAEHWDNBXVDUQR-KPOOZVEVSA-L
MW1323.70 g/mol
LogP5.15
Rot. Bonds30

About 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

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 (PubChem CID 101383081) has the molecular formula C66H96N14Na2O8S2 and a molecular weight of 1323.70 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-[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.

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-[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
PubChem CID101383081
Molecular FormulaC66H96N14Na2O8S2
Molecular Weight1323.70 g/mol
Exact Mass1322.68
IUPAC Namedisodium;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
SMILESCCN(CC)CCCNc1nc(NCCc2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(NCCc5cc(C(C)(C)C)c([O-])c(C(C)(C)C)c5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Na+].[Na+]
InChIInChI=1S/C66H98N14O8S2.2Na/c1-17-79(18-2)35-21-31-67-57-73-59(69-33-29-43-37-49(63(5,6)7)55(81)50(38-43)64(8,9)10)77-61(75-57)71-47-27-25-45(53(41-47)89(83,84)85)23-24-46-26-28-48(42-54(46)90(86,87)88)72-62-76-58(68-32-22-36-80(19-3)20-4)74-60(78-62)70-34-30-44-39-51(65(11,12)13)56(82)52(40-44)66(14,15)16;;/h23-28,37-42,81-82H,17-22,29-36H2,1-16H3,(H,83,84,85)(H,86,87,88)(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78);;/q;2*+1/p-2/b24-23+;;
InChIKeyLAEHWDNBXVDUQR-KPOOZVEVSA-L
XLogP5.15
TPSA310.86 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.70
LogP ≤ 55.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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 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-[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
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-(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-(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
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-(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
C.I. Fluorescent Brightener 85
CID 166600387
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
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
CID 173062816
CID 173062816
sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol
CID 119057831

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-[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?
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-[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) is 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.
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-[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?
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-[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 is CCN(CC)CCCNc1nc(NCCc2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(NCCc5cc(C(C)(C)C)c([O-])c(C(C)(C)C)c5)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-[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?
The InChIKey is LAEHWDNBXVDUQR-KPOOZVEVSA-L. The full InChI is InChI=1S/C66H98N14O8S2.2Na/c1-17-79(18-2)35-21-31-67-57-73-59(69-33-29-43-37-49(63(5,6)7)55(81)50(38-43)64(8,9)10)77-61(75-57)71-47-27-25-45(53(41-47)89(83,84)85)23-24-46-26-28-48(42-54(46)90(86,87)88)72-62-76-58(68-32-22-36-80(19-3)20-4)74-60(78-62)70-34-30-44-39-51(65(11,12)13)56(82)52(40-44)66(14,15)16;;/h23-28,37-42,81-82H,17-22,29-36H2,1-16H3,(H,83,84,85)(H,86,87,88)(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78);;/q;2*+1/p-2/b24-23+;;.
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-[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?
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 has a molecular weight of 1323.70 g/mol, XLogP of 5.15, 30 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-[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 is sourced from PubChem (CID 101383081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).