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

C41H34Cl2K2N14O10S2 — CID 137248491

IUPACdipotassium;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
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.[K+].[K+]
InChIInChI=1S/C41H36Cl2N14O10S2.2K/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);;/q;2*+1/p-2/b57-56+;;
InChIKeyZNOYXUMPWPYYLU-TYEWNQRNSA-L
MW1096.05 g/mol
LogP-0.76
Rot. Bonds12

About 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

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 (PubChem CID 137248491) has the molecular formula C41H34Cl2K2N14O10S2 and a molecular weight of 1096.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID137248491
Molecular FormulaC41H34Cl2K2N14O10S2
Molecular Weight1096.05 g/mol
Exact Mass1094.07
IUPAC Namedipotassium;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
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.[K+].[K+]
InChIInChI=1S/C41H36Cl2N14O10S2.2K/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);;/q;2*+1/p-2/b57-56+;;
InChIKeyZNOYXUMPWPYYLU-TYEWNQRNSA-L
XLogP-0.76
TPSA361.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.05
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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 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 with MolForge

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Related Compounds

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
3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20764537
CID 170845383
CID 170845383
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
disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate
CID 101147844
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
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
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
pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
CID 136784912
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
CID 136705251
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.[K+].[K+].
What is the InChIKey of 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?
The InChIKey is ZNOYXUMPWPYYLU-TYEWNQRNSA-L. The full InChI is InChI=1S/C41H36Cl2N14O10S2.2K/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);;/q;2*+1/p-2/b57-56+;;.
What are the key properties of 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?
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 has a molecular weight of 1096.05 g/mol, XLogP of -0.76, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137248491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).