4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid

C34H28N6O16S4 — CID 6817703

IUPAC4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
SMILESCOc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O
InChIInChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyBGULJNMSWJQIEK-UHFFFAOYSA-N
MW904.89 g/mol
LogP2.88
Rot. Bonds11

About 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid (PubChem CID 6817703) has the molecular formula C34H28N6O16S4 and a molecular weight of 904.89 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
PubChem CID6817703
Molecular FormulaC34H28N6O16S4
Molecular Weight904.89 g/mol
Exact Mass904.04
IUPAC Name4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
SMILESCOc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O
InChIInChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyBGULJNMSWJQIEK-UHFFFAOYSA-N
XLogP2.88
TPSA370.90 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.89
LogP ≤ 52.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid (CID 6817703) is 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid is COc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O.
What is the InChIKey of 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid?
The InChIKey is BGULJNMSWJQIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).
What are the key properties of 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid?
4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid has a molecular weight of 904.89 g/mol, XLogP of 2.88, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 6817703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).