4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid

C32H33N2O7S2+ — CID 54014582

IUPAC4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc(C(C[n+]2c(C=C3C=Cc4ccccc4N3CCCCS(=O)(=O)O)ccc3ccccc32)S(=O)(=O)O)cc1
InChIInChI=1S/C32H32N2O7S2/c1-41-29-18-14-26(15-19-29)32(43(38,39)40)23-34-28(17-13-25-9-3-5-11-31(25)34)22-27-16-12-24-8-2-4-10-30(24)33(27)20-6-7-21-42(35,36)37/h2-5,8-19,22,32H,6-7,20-21,23H2,1H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyYPUBAAWWYZWMQB-UHFFFAOYSA-O
MW621.76 g/mol
LogP5.31
Rot. Bonds11

About 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid

4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid (PubChem CID 54014582) has the molecular formula C32H33N2O7S2+ and a molecular weight of 621.76 g/mol. Its IUPAC name is 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid
PubChem CID54014582
Molecular FormulaC32H33N2O7S2+
Molecular Weight621.76 g/mol
Exact Mass621.17
IUPAC Name4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc(C(C[n+]2c(C=C3C=Cc4ccccc4N3CCCCS(=O)(=O)O)ccc3ccccc32)S(=O)(=O)O)cc1
InChIInChI=1S/C32H32N2O7S2/c1-41-29-18-14-26(15-19-29)32(43(38,39)40)23-34-28(17-13-25-9-3-5-11-31(25)34)22-27-16-12-24-8-2-4-10-30(24)33(27)20-6-7-21-42(35,36)37/h2-5,8-19,22,32H,6-7,20-21,23H2,1H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyYPUBAAWWYZWMQB-UHFFFAOYSA-O
XLogP5.31
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 137145955
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
CID 3146441
2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 54014580
3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 21119126
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
CID 158843380
sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate
CID 53438011
3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 177476736
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 117069348
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid (CID 54014582) is 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid is COc1ccc(C(C[n+]2c(C=C3C=Cc4ccccc4N3CCCCS(=O)(=O)O)ccc3ccccc32)S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid?
The InChIKey is YPUBAAWWYZWMQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N2O7S2/c1-41-29-18-14-26(15-19-29)32(43(38,39)40)23-34-28(17-13-25-9-3-5-11-31(25)34)22-27-16-12-24-8-2-4-10-30(24)33(27)20-6-7-21-42(35,36)37/h2-5,8-19,22,32H,6-7,20-21,23H2,1H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid?
4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid has a molecular weight of 621.76 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54014582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).