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

C52H76NO21S+ — CID 164823701

IUPAC4-[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
SMILESCOCCOCCOCC(COCCOCCOC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OC(COCCOCCOC)COCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C52H75NO21S/c1-38-30-40(51(54)55)31-39(2)50(38)74-52(56)49-45-32-41(72-43(34-68-25-21-64-17-13-60-3)35-69-26-22-65-18-14-61-4)8-10-47(45)53(12-7-29-75(57,58)59)48-11-9-42(33-46(48)49)73-44(36-70-27-23-66-19-15-62-5)37-71-28-24-67-20-16-63-6/h8-11,30-33,43-44H,7,12-29,34-37H2,1-6H3,(H-,54,55,57,58,59)/p+1
InChIKeyPQRAGVUUHJHFAX-UHFFFAOYSA-O
MW1083.23 g/mol
LogP4.31
Rot. Bonds43

About 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

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 (PubChem CID 164823701) has the molecular formula C52H76NO21S+ and a molecular weight of 1083.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID164823701
Molecular FormulaC52H76NO21S+
Molecular Weight1083.23 g/mol
Exact Mass1082.46
IUPAC Name4-[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
SMILESCOCCOCCOCC(COCCOCCOC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OC(COCCOCCOC)COCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C52H75NO21S/c1-38-30-40(51(54)55)31-39(2)50(38)74-52(56)49-45-32-41(72-43(34-68-25-21-64-17-13-60-3)35-69-26-22-65-18-14-61-4)8-10-47(45)53(12-7-29-75(57,58)59)48-11-9-42(33-46(48)49)73-44(36-70-27-23-66-19-15-62-5)37-71-28-24-67-20-16-63-6/h8-11,30-33,43-44H,7,12-29,34-37H2,1-6H3,(H-,54,55,57,58,59)/p+1
InChIKeyPQRAGVUUHJHFAX-UHFFFAOYSA-O
XLogP4.31
TPSA251.07 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCOCC(COCCOCCOC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OC(COCCOCCOC)COCCOCCOC)ccc1[n+]2CCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is PQRAGVUUHJHFAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H75NO21S/c1-38-30-40(51(54)55)31-39(2)50(38)74-52(56)49-45-32-41(72-43(34-68-25-21-64-17-13-60-3)35-69-26-22-65-18-14-61-4)8-10-47(45)53(12-7-29-75(57,58)59)48-11-9-42(33-46(48)49)73-44(36-70-27-23-66-19-15-62-5)37-71-28-24-67-20-16-63-6/h8-11,30-33,43-44H,7,12-29,34-37H2,1-6H3,(H-,54,55,57,58,59)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1083.23 g/mol, XLogP of 4.31, 43 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164823701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).