(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

C60H52N16O22S6 — CID 25087847

IUPAC(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
SMILESO=C1/C(=N/Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccc(/C=C/c5ccc(Nc6nc(Nc7cc(S(=O)(=O)O)cc8c7C(=O)/C(=N/Nc7ccccc7)C(S(=O)(=O)O)=C8)nc(N7CCOCC7)n6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)nc(N4CCOCC4)n3)c21
InChIInChI=1S/C60H52N16O22S6/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38/h1-16,25-32,71-72H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b12-11+,73-51+,74-52+
InChIKeyIGXGINCSSNEGGN-LSNDHTDWSA-N
MW1541.57 g/mol
LogP5.65
Rot. Bonds22

About (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (PubChem CID 25087847) has the molecular formula C60H52N16O22S6 and a molecular weight of 1541.57 g/mol. Its IUPAC name is (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
PubChem CID25087847
Molecular FormulaC60H52N16O22S6
Molecular Weight1541.57 g/mol
Exact Mass1540.18
IUPAC Name(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
SMILESO=C1/C(=N/Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccc(/C=C/c5ccc(Nc6nc(Nc7cc(S(=O)(=O)O)cc8c7C(=O)/C(=N/Nc7ccccc7)C(S(=O)(=O)O)=C8)nc(N7CCOCC7)n6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)nc(N4CCOCC4)n3)c21
InChIInChI=1S/C60H52N16O22S6/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38/h1-16,25-32,71-72H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b12-11+,73-51+,74-52+
InChIKeyIGXGINCSSNEGGN-LSNDHTDWSA-N
XLogP5.65
TPSA559.54 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001541.57
LogP ≤ 55.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

CID 87917809
CID 87917809
CID 173063284
CID 173063284
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 175866375
5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
CID 122705343
2-N-[4-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-methylsulfonylphenyl]ethenyl]-3-methylsulfonylphenyl]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66587939
CID 175768477
CID 175768477
hexasodium;2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 164511501
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
CID 58661566
(3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6336728
tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6451865
(3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 5384814

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
The IUPAC name of (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (CID 25087847) is (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
The canonical SMILES for (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is O=C1/C(=N/Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccc(/C=C/c5ccc(Nc6nc(Nc7cc(S(=O)(=O)O)cc8c7C(=O)/C(=N/Nc7ccccc7)C(S(=O)(=O)O)=C8)nc(N7CCOCC7)n6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)nc(N4CCOCC4)n3)c21.
What is the InChIKey of (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
The InChIKey is IGXGINCSSNEGGN-LSNDHTDWSA-N. The full InChI is InChI=1S/C60H52N16O22S6/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38/h1-16,25-32,71-72H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b12-11+,73-51+,74-52+.
What are the key properties of (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid has a molecular weight of 1541.57 g/mol, XLogP of 5.65, 22 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 25087847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).