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

C54H38Cl2N14O23S7 — CID 137272785

IUPAC2-[[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
SMILESCN(Cc1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)[nH]2)c1)c1nc(Cl)n/c(=N\c2ccc3c(O)c(/N=N/c4ccc5c(S(=O)(=O)O)cccc5c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)[nH]1
InChIInChI=1S/C54H38Cl2N14O23S7/c1-70(54-63-50(56)62-53(65-54)59-36-17-15-30-33(48(36)100(91,92)93)21-40(96(79,80)81)42(44(30)71)68-66-27-11-12-28-25(20-27)6-3-9-38(28)94(73,74)75)23-24-5-2-7-26(19-24)57-51-60-49(55)61-52(64-51)58-35-16-14-31-34(47(35)99(88,89)90)22-41(97(82,83)84)43(45(31)72)69-67-37-18-13-29-32(46(37)98(85,86)87)8-4-10-39(29)95(76,77)78/h2-22,71-72H,23H2,1H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,59,62,63,65)(H2,57,58,60,61,64)/b68-66+,69-67+
InChIKeyLBMTVXRYJOGOST-WIQPLMEFSA-N
MW1546.35 g/mol
LogP8.08
Rot. Bonds17

About 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

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 (PubChem CID 137272785) has the molecular formula C54H38Cl2N14O23S7 and a molecular weight of 1546.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID137272785
Molecular FormulaC54H38Cl2N14O23S7
Molecular Weight1546.35 g/mol
Exact Mass1543.97
IUPAC Name2-[[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
SMILESCN(Cc1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)[nH]2)c1)c1nc(Cl)n/c(=N\c2ccc3c(O)c(/N=N/c4ccc5c(S(=O)(=O)O)cccc5c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)[nH]1
InChIInChI=1S/C54H38Cl2N14O23S7/c1-70(54-63-50(56)62-53(65-54)59-36-17-15-30-33(48(36)100(91,92)93)21-40(96(79,80)81)42(44(30)71)68-66-27-11-12-28-25(20-27)6-3-9-38(28)94(73,74)75)23-24-5-2-7-26(19-24)57-51-60-49(55)61-52(64-51)58-35-16-14-31-34(47(35)99(88,89)90)22-41(97(82,83)84)43(45(31)72)69-67-37-18-13-29-32(46(37)98(85,86)87)8-4-10-39(29)95(76,77)78/h2-22,71-72H,23H2,1H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,59,62,63,65)(H2,57,58,60,61,64)/b68-66+,69-67+
InChIKeyLBMTVXRYJOGOST-WIQPLMEFSA-N
XLogP8.08
TPSA596.85 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001546.35
LogP ≤ 58.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 170842443
CID 170842443
CID 137206206
CID 137206206
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
CID 170851328
CID 170851328
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
CID 170845283
CID 170845283
CID 170840187
CID 170840187
4-amino-3-[[5-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 170841895
CID 131883295
CID 131883295
5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136731359
3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 136705067
2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(5-ethenylsulfonyl-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 165365942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)[nH]2)c1)c1nc(Cl)n/c(=N\c2ccc3c(O)c(/N=N/c4ccc5c(S(=O)(=O)O)cccc5c4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)[nH]1.
What is the InChIKey of 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?
The InChIKey is LBMTVXRYJOGOST-WIQPLMEFSA-N. The full InChI is InChI=1S/C54H38Cl2N14O23S7/c1-70(54-63-50(56)62-53(65-54)59-36-17-15-30-33(48(36)100(91,92)93)21-40(96(79,80)81)42(44(30)71)68-66-27-11-12-28-25(20-27)6-3-9-38(28)94(73,74)75)23-24-5-2-7-26(19-24)57-51-60-49(55)61-52(64-51)58-35-16-14-31-34(47(35)99(88,89)90)22-41(97(82,83)84)43(45(31)72)69-67-37-18-13-29-32(46(37)98(85,86)87)8-4-10-39(29)95(76,77)78/h2-22,71-72H,23H2,1H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,59,62,63,65)(H2,57,58,60,61,64)/b68-66+,69-67+.
What are the key properties of 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?
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 has a molecular weight of 1546.35 g/mol, XLogP of 8.08, 17 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137272785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).