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

C58H38Cl2N14O26S8 — CID 101452736

IUPAC3-[(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
SMILESO=C1/C(=N/Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)C(S(=O)(=O)O)=Cc2cccc(/N=c3\[nH]c(Cl)n/c(=N/c4ccc(-c5ccc(/N=c6\nc(Cl)[nH]/c(=N/c7cccc8c7C(=O)/C(=N/Nc7cc(S(=O)(=O)O)c9cccc(S(=O)(=O)O)c9c7)C(S(=O)(=O)O)=C8)[nH]6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)[nH]3)c21
InChIInChI=1S/C58H38Cl2N14O26S8/c59-53-65-55(69-57(67-53)63-37-9-1-5-25-17-45(107(95,96)97)49(51(75)47(25)37)73-71-29-19-35-31(43(23-29)105(89,90)91)7-3-11-39(35)101(77,78)79)61-27-13-15-33(41(21-27)103(83,84)85)34-16-14-28(22-42(34)104(86,87)88)62-56-66-54(60)68-58(70-56)64-38-10-2-6-26-18-46(108(98,99)100)50(52(76)48(26)38)74-72-30-20-36-32(44(24-30)106(92,93)94)8-4-12-40(36)102(80,81)82/h1-24,71-72H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b73-49+,74-50+
InChIKeyMGNUIAIOYZJASN-KQSQOKRMSA-N
MW1674.46 g/mol
LogP5.27
Rot. Bonds17

About 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

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 (PubChem CID 101452736) has the molecular formula C58H38Cl2N14O26S8 and a molecular weight of 1674.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID101452736
Molecular FormulaC58H38Cl2N14O26S8
Molecular Weight1674.46 g/mol
Exact Mass1671.92
IUPAC Name3-[(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
SMILESO=C1/C(=N/Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)C(S(=O)(=O)O)=Cc2cccc(/N=c3\[nH]c(Cl)n/c(=N/c4ccc(-c5ccc(/N=c6\nc(Cl)[nH]/c(=N/c7cccc8c7C(=O)/C(=N/Nc7cc(S(=O)(=O)O)c9cccc(S(=O)(=O)O)c9c7)C(S(=O)(=O)O)=C8)[nH]6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)[nH]3)c21
InChIInChI=1S/C58H38Cl2N14O26S8/c59-53-65-55(69-57(67-53)63-37-9-1-5-25-17-45(107(95,96)97)49(51(75)47(25)37)73-71-29-19-35-31(43(23-29)105(89,90)91)7-3-11-39(35)101(77,78)79)61-27-13-15-33(41(21-27)103(83,84)85)34-16-14-28(22-42(34)104(86,87)88)62-56-66-54(60)68-58(70-56)64-38-10-2-6-26-18-46(108(98,99)100)50(52(76)48(26)38)74-72-30-20-36-32(44(24-30)106(92,93)94)8-4-12-40(36)102(80,81)82/h1-24,71-72H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b73-49+,74-50+
InChIKeyMGNUIAIOYZJASN-KQSQOKRMSA-N
XLogP5.27
TPSA656.26 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.46
LogP ≤ 55.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1/C(=N/Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)C(S(=O)(=O)O)=Cc2cccc(/N=c3\[nH]c(Cl)n/c(=N/c4ccc(-c5ccc(/N=c6\nc(Cl)[nH]/c(=N/c7cccc8c7C(=O)/C(=N/Nc7cc(S(=O)(=O)O)c9cccc(S(=O)(=O)O)c9c7)C(S(=O)(=O)O)=C8)[nH]6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)[nH]3)c21.
What is the InChIKey of 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?
The InChIKey is MGNUIAIOYZJASN-KQSQOKRMSA-N. The full InChI is InChI=1S/C58H38Cl2N14O26S8/c59-53-65-55(69-57(67-53)63-37-9-1-5-25-17-45(107(95,96)97)49(51(75)47(25)37)73-71-29-19-35-31(43(23-29)105(89,90)91)7-3-11-39(35)101(77,78)79)61-27-13-15-33(41(21-27)103(83,84)85)34-16-14-28(22-42(34)104(86,87)88)62-56-66-54(60)68-58(70-56)64-38-10-2-6-26-18-46(108(98,99)100)50(52(76)48(26)38)74-72-30-20-36-32(44(24-30)106(92,93)94)8-4-12-40(36)102(80,81)82/h1-24,71-72H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b73-49+,74-50+.
What are the key properties of 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?
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 has a molecular weight of 1674.46 g/mol, XLogP of 5.27, 17 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101452736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).