4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid

C41H54NO16S+ — CID 59283853

IUPAC4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid
SMILESCOCCOCCOCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2cc(OCCOCCOC)ccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCOCCOC)cc12
InChIInChI=1S/C41H53NO16S/c1-29-24-30(40(43)44)25-31(28-55-18-17-52-14-11-49-2)39(29)58-41(45)38-34-26-32(56-21-19-53-15-12-50-3)6-8-36(34)42(10-5-23-59(46,47)48)37-9-7-33(27-35(37)38)57-22-20-54-16-13-51-4/h6-9,24-27H,5,10-23,28H2,1-4H3,(H-,43,44,46,47,48)/p+1
InChIKeySSRNGTKJTSEXOS-UHFFFAOYSA-O
MW848.94 g/mol
LogP4.05
Rot. Bonds29

About 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid

4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid (PubChem CID 59283853) has the molecular formula C41H54NO16S+ and a molecular weight of 848.94 g/mol. Its IUPAC name is 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid
PubChem CID59283853
Molecular FormulaC41H54NO16S+
Molecular Weight848.94 g/mol
Exact Mass848.32
IUPAC Name4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid
SMILESCOCCOCCOCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2cc(OCCOCCOC)ccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCOCCOC)cc12
InChIInChI=1S/C41H53NO16S/c1-29-24-30(40(43)44)25-31(28-55-18-17-52-14-11-49-2)39(29)58-41(45)38-34-26-32(56-21-19-53-15-12-50-3)6-8-36(34)42(10-5-23-59(46,47)48)37-9-7-33(27-35(37)38)57-22-20-54-16-13-51-4/h6-9,24-27H,5,10-23,28H2,1-4H3,(H-,43,44,46,47,48)/p+1
InChIKeySSRNGTKJTSEXOS-UHFFFAOYSA-O
XLogP4.05
TPSA204.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid?
The IUPAC name of 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid (CID 59283853) is 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid?
The canonical SMILES for 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid is COCCOCCOCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2cc(OCCOCCOC)ccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCOCCOC)cc12.
What is the InChIKey of 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid?
The InChIKey is SSRNGTKJTSEXOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H53NO16S/c1-29-24-30(40(43)44)25-31(28-55-18-17-52-14-11-49-2)39(29)58-41(45)38-34-26-32(56-21-19-53-15-12-50-3)6-8-36(34)42(10-5-23-59(46,47)48)37-9-7-33(27-35(37)38)57-22-20-54-16-13-51-4/h6-9,24-27H,5,10-23,28H2,1-4H3,(H-,43,44,46,47,48)/p+1.
What are the key properties of 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid?
4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid has a molecular weight of 848.94 g/mol, XLogP of 4.05, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid is sourced from PubChem (CID 59283853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).