10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid

C36H34NO8S+ — CID 18683348

IUPAC10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid
SMILESCOc1ccc(/C=C/c2ccc3c(c2)c(C(=O)O)c2ccccc2[n+]3CCCCS(=O)(=O)Oc2c(C)cc(C(=O)O)cc2C)cc1
InChIInChI=1S/C36H33NO8S/c1-23-20-27(35(38)39)21-24(2)34(23)45-46(42,43)19-7-6-18-37-31-9-5-4-8-29(31)33(36(40)41)30-22-26(14-17-32(30)37)11-10-25-12-15-28(44-3)16-13-25/h4-5,8-17,20-22H,6-7,18-19H2,1-3H3,(H-,38,39,40,41)/p+1/b11-10+
InChIKeyWTCMFNKGLYBYGJ-ZHACJKMWSA-O
MW640.73 g/mol
LogP6.66
Rot. Bonds12

About 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid

10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid (PubChem CID 18683348) has the molecular formula C36H34NO8S+ and a molecular weight of 640.73 g/mol. Its IUPAC name is 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid.

Molecular Properties

Compound Name10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid
PubChem CID18683348
Molecular FormulaC36H34NO8S+
Molecular Weight640.73 g/mol
Exact Mass640.20
IUPAC Name10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid
SMILESCOc1ccc(/C=C/c2ccc3c(c2)c(C(=O)O)c2ccccc2[n+]3CCCCS(=O)(=O)Oc2c(C)cc(C(=O)O)cc2C)cc1
InChIInChI=1S/C36H33NO8S/c1-23-20-27(35(38)39)21-24(2)34(23)45-46(42,43)19-7-6-18-37-31-9-5-4-8-29(31)33(36(40)41)30-22-26(14-17-32(30)37)11-10-25-12-15-28(44-3)16-13-25/h4-5,8-17,20-22H,6-7,18-19H2,1-3H3,(H-,38,39,40,41)/p+1/b11-10+
InChIKeyWTCMFNKGLYBYGJ-ZHACJKMWSA-O
XLogP6.66
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
CID 18683369
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
2-[2-(4-methoxyphenyl)ethenyl]acridine-9-carboxylic acid
CID 152754992
4-[9-carboxy-2-methoxy-10-(3-sulfopropyl)acridin-10-ium-1-yl]-3,5-dimethylbenzoate
CID 87470531
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917
4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 102045431
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021
4-[2,7-bis[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yloxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 164823701
4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 155794524
4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172843279

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid?
The IUPAC name of 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid (CID 18683348) is 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid.
What is the SMILES notation for 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid?
The canonical SMILES for 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid is COc1ccc(/C=C/c2ccc3c(c2)c(C(=O)O)c2ccccc2[n+]3CCCCS(=O)(=O)Oc2c(C)cc(C(=O)O)cc2C)cc1.
What is the InChIKey of 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid?
The InChIKey is WTCMFNKGLYBYGJ-ZHACJKMWSA-O. The full InChI is InChI=1S/C36H33NO8S/c1-23-20-27(35(38)39)21-24(2)34(23)45-46(42,43)19-7-6-18-37-31-9-5-4-8-29(31)33(36(40)41)30-22-26(14-17-32(30)37)11-10-25-12-15-28(44-3)16-13-25/h4-5,8-17,20-22H,6-7,18-19H2,1-3H3,(H-,38,39,40,41)/p+1/b11-10+.
What are the key properties of 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid?
10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid has a molecular weight of 640.73 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid is sourced from PubChem (CID 18683348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).