N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid

C41H36Cl2N14O10S2 — CID 137248489

IUPACN-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(/N=C(\C)O)cc1/N=c1\[nH]c(Cl)n/c(=N\c2cccc(C)c2/N=c2\[nH]c(Cl)n/c(=N\c3cc(/N=C(\C)O)ccc3OC)[nH]2)[nH]1
InChIInChI=1S/C41H36Cl2N14O10S2/c1-19-8-6-10-26(35(19)49-41-53-37(43)52-39(55-41)47-29-15-22(44-20(2)58)12-13-31(29)66-4)46-38-50-36(42)51-40(54-38)48-30-17-27(45-21(3)59)28(18-32(30)67-5)57-56-23-14-25-24(34(16-23)69(63,64)65)9-7-11-33(25)68(60,61)62/h6-18H,1-5H3,(H,44,58)(H,45,59)(H,60,61,62)(H,63,64,65)(H2,46,48,50,51,54)(H2,47,49,52,53,55)/b57-56+
InChIKeyQEYLUDLZBSTHSF-ZKYIHRRISA-N
MW1019.87 g/mol
LogP7.63
Rot. Bonds12

About N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid

N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid (PubChem CID 137248489) has the molecular formula C41H36Cl2N14O10S2 and a molecular weight of 1019.87 g/mol. Its IUPAC name is N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid.

Molecular Properties

Compound NameN-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid
PubChem CID137248489
Molecular FormulaC41H36Cl2N14O10S2
Molecular Weight1019.87 g/mol
Exact Mass1018.16
IUPAC NameN-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(/N=C(\C)O)cc1/N=c1\[nH]c(Cl)n/c(=N\c2cccc(C)c2/N=c2\[nH]c(Cl)n/c(=N\c3cc(/N=C(\C)O)ccc3OC)[nH]2)[nH]1
InChIInChI=1S/C41H36Cl2N14O10S2/c1-19-8-6-10-26(35(19)49-41-53-37(43)52-39(55-41)47-29-15-22(44-20(2)58)12-13-31(29)66-4)46-38-50-36(42)51-40(54-38)48-30-17-27(45-21(3)59)28(18-32(30)67-5)57-56-23-14-25-24(34(16-23)69(63,64)65)9-7-11-33(25)68(60,61)62/h6-18H,1-5H3,(H,44,58)(H,45,59)(H,60,61,62)(H,63,64,65)(H2,46,48,50,51,54)(H2,47,49,52,53,55)/b57-56+
InChIKeyQEYLUDLZBSTHSF-ZKYIHRRISA-N
XLogP7.63
TPSA355.48 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.87
LogP ≤ 57.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid with MolForge

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Related Compounds

dipotassium;N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxy-5-(1-oxidoethylideneamino)phenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidate
CID 137248491
3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20764537
3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 23520347
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
CID 170845383
CID 170845383
3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 11970429
3-[(2Z)-2-[8-[[6-chloro-4-[4-[4-[[6-chloro-2-[(7Z)-7-[(4,8-disulfonaphthalen-2-yl)hydrazinylidene]-8-oxo-6-sulfonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
CID 101452736
N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid
CID 136784913
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
2-[[6-chloro-4-[3-[[[4-chloro-6-[5-hydroxy-1,7-disulfo-6-[(5-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]imino-1H-1,3,5-triazin-2-yl]-methylamino]methyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 137272785
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136647650

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid?
The IUPAC name of N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid (CID 137248489) is N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid.
What is the SMILES notation for N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid?
The canonical SMILES for N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(/N=C(\C)O)cc1/N=c1\[nH]c(Cl)n/c(=N\c2cccc(C)c2/N=c2\[nH]c(Cl)n/c(=N\c3cc(/N=C(\C)O)ccc3OC)[nH]2)[nH]1.
What is the InChIKey of N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid?
The InChIKey is QEYLUDLZBSTHSF-ZKYIHRRISA-N. The full InChI is InChI=1S/C41H36Cl2N14O10S2/c1-19-8-6-10-26(35(19)49-41-53-37(43)52-39(55-41)47-29-15-22(44-20(2)58)12-13-31(29)66-4)46-38-50-36(42)51-40(54-38)48-30-17-27(45-21(3)59)28(18-32(30)67-5)57-56-23-14-25-24(34(16-23)69(63,64)65)9-7-11-33(25)68(60,61)62/h6-18H,1-5H3,(H,44,58)(H,45,59)(H,60,61,62)(H,63,64,65)(H2,46,48,50,51,54)(H2,47,49,52,53,55)/b57-56+.
What are the key properties of N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid?
N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid has a molecular weight of 1019.87 g/mol, XLogP of 7.63, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-chloro-2-[2-[[6-chloro-2-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-(1-hydroxyethylideneamino)-2-methoxyphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-6-methylphenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-4-methoxyphenyl]ethanimidic acid is sourced from PubChem (CID 137248489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).