tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate

C47H30N8Na4O13S2 — CID 25083023

IUPACtetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(N/N=C2/C(=O)c3ccc(Nc4ccccc4)cc3C=C2S(=O)(=O)[O-])c(C(=O)[O-])c1)Nc1ccc(N/N=C2\C(=O)c3ccc(Nc4ccccc4)cc3C=C2S(=O)(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H34N8O13S2.4Na/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28;;;;/h1-24,48-49,52-53H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b54-41-,55-42+;;;;
InChIKeyIRRSYEWQETUGAH-BGXAKRAJSA-J
MW1070.89 g/mol
LogP-7.34
Rot. Bonds14

About tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate

tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate (PubChem CID 25083023) has the molecular formula C47H30N8Na4O13S2 and a molecular weight of 1070.89 g/mol. Its IUPAC name is tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nametetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate
PubChem CID25083023
Molecular FormulaC47H30N8Na4O13S2
Molecular Weight1070.89 g/mol
Exact Mass1070.10
IUPAC Nametetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(N/N=C2/C(=O)c3ccc(Nc4ccccc4)cc3C=C2S(=O)(=O)[O-])c(C(=O)[O-])c1)Nc1ccc(N/N=C2\C(=O)c3ccc(Nc4ccccc4)cc3C=C2S(=O)(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H34N8O13S2.4Na/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28;;;;/h1-24,48-49,52-53H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b54-41-,55-42+;;;;
InChIKeyIRRSYEWQETUGAH-BGXAKRAJSA-J
XLogP-7.34
TPSA342.77 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.89
LogP ≤ 5-7.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate?
The IUPAC name of tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate (CID 25083023) is tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate.
What is the SMILES notation for tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate?
The canonical SMILES for tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate is O=C(Nc1ccc(N/N=C2/C(=O)c3ccc(Nc4ccccc4)cc3C=C2S(=O)(=O)[O-])c(C(=O)[O-])c1)Nc1ccc(N/N=C2\C(=O)c3ccc(Nc4ccccc4)cc3C=C2S(=O)(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate?
The InChIKey is IRRSYEWQETUGAH-BGXAKRAJSA-J. The full InChI is InChI=1S/C47H34N8O13S2.4Na/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28;;;;/h1-24,48-49,52-53H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b54-41-,55-42+;;;;.
What are the key properties of tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate?
tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate has a molecular weight of 1070.89 g/mol, XLogP of -7.34, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[(2E)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-5-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-carboxylatophenyl]carbamoylamino]benzoate is sourced from PubChem (CID 25083023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).