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-sulfonic acid

C41H46N7O10S+ — CID 59017909

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-sulfonic acid
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)/p+1
InChIKeyRQUYGEVABSDZAQ-UHFFFAOYSA-O
MW828.92 g/mol
LogP2.55
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-sulfonic acid

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-sulfonic acid (PubChem CID 59017909) has the molecular formula C41H46N7O10S+ and a molecular weight of 828.92 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-sulfonic acid.

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-sulfonic acid
PubChem CID59017909
Molecular FormulaC41H46N7O10S+
Molecular Weight828.92 g/mol
Exact Mass828.30
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-sulfonic acid
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)/p+1
InChIKeyRQUYGEVABSDZAQ-UHFFFAOYSA-O
XLogP2.55
TPSA224.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.92
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-sulfonic acid?
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-sulfonic acid (CID 59017909) 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-sulfonic acid.
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-sulfonic acid?
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-sulfonic acid 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-sulfonic acid?
The InChIKey is RQUYGEVABSDZAQ-UHFFFAOYSA-O. 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)/p+1.
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-sulfonic acid?
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-sulfonic acid has a molecular weight of 828.92 g/mol, XLogP of 2.55, 17 rotatable bonds, 4 hydrogen bond donors, and 12 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-sulfonic acid is sourced from PubChem (CID 59017909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).