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

C56H68N12Na4O12S2 — CID 101383077

IUPACtetrasodium;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
SMILESCC(C)(C)c1cc(CCNc2nc(NCC(=O)[O-])nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCc6cc(C(C)(C)C)c([O-])c(C(C)(C)C)c6)nc(NCC(=O)[O-])n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc(C(C)(C)C)c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H72N12O12S2.4Na/c1-53(2,3)37-23-31(24-38(45(37)73)54(4,5)6)19-21-57-47-63-49(59-29-43(69)70)67-51(65-47)61-35-17-15-33(41(27-35)81(75,76)77)13-14-34-16-18-36(28-42(34)82(78,79)80)62-52-66-48(64-50(68-52)60-30-44(71)72)58-22-20-32-25-39(55(7,8)9)46(74)40(26-32)56(10,11)12;;;;/h13-18,23-28,73-74H,19-22,29-30H2,1-12H3,(H,69,70)(H,71,72)(H,75,76,77)(H,78,79,80)(H3,57,59,61,63,65,67)(H3,58,60,62,64,66,68);;;;/q;4*+1/p-4/b14-13+;;;;
InChIKeyOMTXPKKQGINEOR-XURWPRCOSA-J
MW1257.33 g/mol
LogP-6.81
Rot. Bonds22

About 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

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 (PubChem CID 101383077) has the molecular formula C56H68N12Na4O12S2 and a molecular weight of 1257.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID101383077
Molecular FormulaC56H68N12Na4O12S2
Molecular Weight1257.33 g/mol
Exact Mass1256.41
IUPAC Nametetrasodium;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
SMILESCC(C)(C)c1cc(CCNc2nc(NCC(=O)[O-])nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCc6cc(C(C)(C)C)c([O-])c(C(C)(C)C)c6)nc(NCC(=O)[O-])n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc(C(C)(C)C)c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H72N12O12S2.4Na/c1-53(2,3)37-23-31(24-38(45(37)73)54(4,5)6)19-21-57-47-63-49(59-29-43(69)70)67-51(65-47)61-35-17-15-33(41(27-35)81(75,76)77)13-14-34-16-18-36(28-42(34)82(78,79)80)62-52-66-48(64-50(68-52)60-30-44(71)72)58-22-20-32-25-39(55(7,8)9)46(74)40(26-32)56(10,11)12;;;;/h13-18,23-28,73-74H,19-22,29-30H2,1-12H3,(H,69,70)(H,71,72)(H,75,76,77)(H,78,79,80)(H3,57,59,61,63,65,67)(H3,58,60,62,64,66,68);;;;/q;4*+1/p-4/b14-13+;;;;
InChIKeyOMTXPKKQGINEOR-XURWPRCOSA-J
XLogP-6.81
TPSA384.64 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.33
LogP ≤ 5-6.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 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
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
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-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-[[4,6-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;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 165359863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(CCNc2nc(NCC(=O)[O-])nc(Nc3ccc(/C=C/c4ccc(Nc5nc(NCCc6cc(C(C)(C)C)c([O-])c(C(C)(C)C)c6)nc(NCC(=O)[O-])n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc(C(C)(C)C)c1[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is OMTXPKKQGINEOR-XURWPRCOSA-J. The full InChI is InChI=1S/C56H72N12O12S2.4Na/c1-53(2,3)37-23-31(24-38(45(37)73)54(4,5)6)19-21-57-47-63-49(59-29-43(69)70)67-51(65-47)61-35-17-15-33(41(27-35)81(75,76)77)13-14-34-16-18-36(28-42(34)82(78,79)80)62-52-66-48(64-50(68-52)60-30-44(71)72)58-22-20-32-25-39(55(7,8)9)46(74)40(26-32)56(10,11)12;;;;/h13-18,23-28,73-74H,19-22,29-30H2,1-12H3,(H,69,70)(H,71,72)(H,75,76,77)(H,78,79,80)(H3,57,59,61,63,65,67)(H3,58,60,62,64,66,68);;;;/q;4*+1/p-4/b14-13+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1257.33 g/mol, XLogP of -6.81, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101383077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).