2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid

C29H24N8O12S3 — CID 10952812

IUPAC2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid
SMILESNc1nc(Nc2cc(S(=O)(=O)O)ccc2C(=O)O)nc(Nc2cccc3c2C(=O)/C(=N\Nc2cc4c(cc2S(=O)(=O)O)CCC4)C(S(=O)(=O)O)=C3)n1
InChIInChI=1S/C29H24N8O12S3/c30-27-33-28(35-29(34-27)32-19-12-16(50(41,42)43)7-8-17(19)26(39)40)31-18-6-2-5-15-11-22(52(47,48)49)24(25(38)23(15)18)37-36-20-9-13-3-1-4-14(13)10-21(20)51(44,45)46/h2,5-12,36H,1,3-4H2,(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H4,30,31,32,33,34,35)/b37-24-
InChIKeyRQXDWACFOQEVMU-PNEAAFPUSA-N
MW772.76 g/mol
LogP2.51
Rot. Bonds10

About 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid

2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid (PubChem CID 10952812) has the molecular formula C29H24N8O12S3 and a molecular weight of 772.76 g/mol. Its IUPAC name is 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid.

Molecular Properties

Compound Name2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid
PubChem CID10952812
Molecular FormulaC29H24N8O12S3
Molecular Weight772.76 g/mol
Exact Mass772.07
IUPAC Name2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid
SMILESNc1nc(Nc2cc(S(=O)(=O)O)ccc2C(=O)O)nc(Nc2cccc3c2C(=O)/C(=N\Nc2cc4c(cc2S(=O)(=O)O)CCC4)C(S(=O)(=O)O)=C3)n1
InChIInChI=1S/C29H24N8O12S3/c30-27-33-28(35-29(34-27)32-19-12-16(50(41,42)43)7-8-17(19)26(39)40)31-18-6-2-5-15-11-22(52(47,48)49)24(25(38)23(15)18)37-36-20-9-13-3-1-4-14(13)10-21(20)51(44,45)46/h2,5-12,36H,1,3-4H2,(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H4,30,31,32,33,34,35)/b37-24-
InChIKeyRQXDWACFOQEVMU-PNEAAFPUSA-N
XLogP2.51
TPSA330.62 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.76
LogP ≤ 52.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
CID 6912075
(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
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 158894990
(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
(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
5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 73164405
5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6826138
3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
CID 6912963
disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 90476759
(6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
CID 11970681
(3E)-5-amino-3-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 5479131

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid?
The IUPAC name of 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid (CID 10952812) is 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid.
What is the SMILES notation for 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid?
The canonical SMILES for 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid is Nc1nc(Nc2cc(S(=O)(=O)O)ccc2C(=O)O)nc(Nc2cccc3c2C(=O)/C(=N\Nc2cc4c(cc2S(=O)(=O)O)CCC4)C(S(=O)(=O)O)=C3)n1.
What is the InChIKey of 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid?
The InChIKey is RQXDWACFOQEVMU-PNEAAFPUSA-N. The full InChI is InChI=1S/C29H24N8O12S3/c30-27-33-28(35-29(34-27)32-19-12-16(50(41,42)43)7-8-17(19)26(39)40)31-18-6-2-5-15-11-22(52(47,48)49)24(25(38)23(15)18)37-36-20-9-13-3-1-4-14(13)10-21(20)51(44,45)46/h2,5-12,36H,1,3-4H2,(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H4,30,31,32,33,34,35)/b37-24-.
What are the key properties of 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid?
2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid has a molecular weight of 772.76 g/mol, XLogP of 2.51, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid is sourced from PubChem (CID 10952812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).