3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium

C27H30N2O5S — CID 135465718

IUPAC3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])c1cc(O)c(/N=C/c2c(O)ccc3ccccc23)c2ccccc12
InChIInChI=1S/C21H15NO5S.C6H15N/c23-18-10-9-13-5-1-2-6-14(13)17(18)12-22-21-16-8-4-3-7-15(16)20(11-19(21)24)28(25,26)27;1-4-7(5-2)6-3/h1-12,23-24H,(H,25,26,27);4-6H2,1-3H3/b22-12+;
InChIKeyNNHNDXYVINOEAI-RSRKELGKSA-N
MW494.61 g/mol
LogP3.99
Rot. Bonds6

About 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium

3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium (PubChem CID 135465718) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium
PubChem CID135465718
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])c1cc(O)c(/N=C/c2c(O)ccc3ccccc23)c2ccccc12
InChIInChI=1S/C21H15NO5S.C6H15N/c23-18-10-9-13-5-1-2-6-14(13)17(18)12-22-21-16-8-4-3-7-15(16)20(11-19(21)24)28(25,26)27;1-4-7(5-2)6-3/h1-12,23-24H,(H,25,26,27);4-6H2,1-3H3/b22-12+;
InChIKeyNNHNDXYVINOEAI-RSRKELGKSA-N
XLogP3.99
TPSA114.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
1-[(2,4,6-trimethylphenyl)iminomethyl]naphthalen-2-ol
CID 1284713
diethyl-[2-[[4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoyl]amino]ethyl]azanium
CID 135750576
1-[(3,5-dimethylphenyl)iminomethyl]naphthalen-2-ol
CID 794532
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]naphthalen-2-ol
CID 136675821
2-[4-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]sulfonylguanidine
CID 3878912
1-[(4-methyl-2-pyridinyl)iminomethyl]naphthalen-2-ol
CID 809927
1-[(E)-hydroxyiminomethyl]naphthalen-2-ol
CID 135400485
1-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]ethanone
CID 540985
1-(2H-tetrazol-5-yliminomethyl)naphthalen-2-ol
CID 136695197
1-[(5-bromo-2-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 794050

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium?
The IUPAC name of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium (CID 135465718) is 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium.
What is the SMILES notation for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium?
The canonical SMILES for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium is CC[NH+](CC)CC.O=S(=O)([O-])c1cc(O)c(/N=C/c2c(O)ccc3ccccc23)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium?
The InChIKey is NNHNDXYVINOEAI-RSRKELGKSA-N. The full InChI is InChI=1S/C21H15NO5S.C6H15N/c23-18-10-9-13-5-1-2-6-14(13)17(18)12-22-21-16-8-4-3-7-15(16)20(11-19(21)24)28(25,26)27;1-4-7(5-2)6-3/h1-12,23-24H,(H,25,26,27);4-6H2,1-3H3/b22-12+;.
What are the key properties of 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium?
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium has a molecular weight of 494.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]naphthalene-1-sulfonate;triethylazanium is sourced from PubChem (CID 135465718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).