[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate

C26H22N2O8S2 — CID 20764993

IUPAC[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate
SMILESCOc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)O)[n+]2CS(=O)(=O)[O-])c1
InChIInChI=1S/C26H22N2O8S2/c1-35-22-10-11-23-20(13-22)7-9-21(27(23)16-37(29,30)31)15-26-28(17-38(32,33)34)24-14-19(8-12-25(24)36-26)18-5-3-2-4-6-18/h2-15H,16-17H2,1H3,(H-,29,30,31,32,33,34)
InChIKeyOFPYZQXKBBGPBB-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.35
Rot. Bonds7

About [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate

[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate (PubChem CID 20764993) has the molecular formula C26H22N2O8S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Name[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate
PubChem CID20764993
Molecular FormulaC26H22N2O8S2
Molecular Weight554.60 g/mol
Exact Mass554.08
IUPAC Name[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate
SMILESCOc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)O)[n+]2CS(=O)(=O)[O-])c1
InChIInChI=1S/C26H22N2O8S2/c1-35-22-10-11-23-20(13-22)7-9-21(27(23)16-37(29,30)31)15-26-28(17-38(32,33)34)24-14-19(8-12-25(24)36-26)18-5-3-2-4-6-18/h2-15H,16-17H2,1H3,(H-,29,30,31,32,33,34)
InChIKeyOFPYZQXKBBGPBB-UHFFFAOYSA-N
XLogP3.35
TPSA137.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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

(2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid
CID 59058651
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole
CID 71036058
ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 91587623
ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
CID 90971714
butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid
CID 90712705
4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 20659461
4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 74062587
N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
CID 91341619
[2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
CID 59971062
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid
CID 59711526

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate?
The IUPAC name of [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate (CID 20764993) is [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate?
The canonical SMILES for [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate is COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)O)[n+]2CS(=O)(=O)[O-])c1.
What is the InChIKey of [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate?
The InChIKey is OFPYZQXKBBGPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8S2/c1-35-22-10-11-23-20(13-22)7-9-21(27(23)16-37(29,30)31)15-26-28(17-38(32,33)34)24-14-19(8-12-25(24)36-26)18-5-3-2-4-6-18/h2-15H,16-17H2,1H3,(H-,29,30,31,32,33,34).
What are the key properties of [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate?
[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate has a molecular weight of 554.60 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 20764993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).