3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C41H45N7O10S — CID 59017908

IUPAC3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCOCCNC(=O)CCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C41H45N7O10S/c1-25-23-27(38(50)43-18-21-57-20-17-42-33(49)16-9-15-32-44-35-37(45-32)46(3)41(53)47(4)39(35)51)24-26(2)36(25)58-40(52)34-28-11-5-7-13-30(28)48(19-10-22-59(54,55)56)31-14-8-6-12-29(31)34/h5-8,11-14,23-24H,9-10,15-22H2,1-4H3,(H3-,42,43,44,45,49,50,51,54,55,56)
InChIKeyRQUYGEVABSDZAQ-UHFFFAOYSA-N
MW827.92 g/mol
LogP2.21
Rot. Bonds17

About 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 59017908) has the molecular formula C41H45N7O10S and a molecular weight of 827.92 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
PubChem CID59017908
Molecular FormulaC41H45N7O10S
Molecular Weight827.92 g/mol
Exact Mass827.29
IUPAC Name3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCOCCNC(=O)CCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C41H45N7O10S/c1-25-23-27(38(50)43-18-21-57-20-17-42-33(49)16-9-15-32-44-35-37(45-32)46(3)41(53)47(4)39(35)51)24-26(2)36(25)58-40(52)34-28-11-5-7-13-30(28)48(19-10-22-59(54,55)56)31-14-8-6-12-29(31)34/h5-8,11-14,23-24H,9-10,15-22H2,1-4H3,(H3-,42,43,44,45,49,50,51,54,55,56)
InChIKeyRQUYGEVABSDZAQ-UHFFFAOYSA-N
XLogP2.21
TPSA227.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.92
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The IUPAC name of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 59017908) is 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The canonical SMILES for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCNC(=O)CCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.
What is the InChIKey of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The InChIKey is RQUYGEVABSDZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O10S/c1-25-23-27(38(50)43-18-21-57-20-17-42-33(49)16-9-15-32-44-35-37(45-32)46(3)41(53)47(4)39(35)51)24-26(2)36(25)58-40(52)34-28-11-5-7-13-30(28)48(19-10-22-59(54,55)56)31-14-8-6-12-29(31)34/h5-8,11-14,23-24H,9-10,15-22H2,1-4H3,(H3-,42,43,44,45,49,50,51,54,55,56).
What are the key properties of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 827.92 g/mol, XLogP of 2.21, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 59017908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).