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

C42H47N7O9S — CID 20608322

IUPAC3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESC=C1N(C)C(=O)c2[nH]c(CCCC(=O)NCCOCCNC(=O)c3cc(C)c(OC(=O)c4c5ccccc5[n+](CCCS(=O)(=O)[O-])c5ccccc45)c(C)c3)nc2N1C
InChIInChI=1S/C42H47N7O9S/c1-26-24-29(40(51)44-19-22-57-21-18-43-35(50)17-10-16-34-45-37-39(46-34)47(4)28(3)48(5)41(37)52)25-27(2)38(26)58-42(53)36-30-12-6-8-14-32(30)49(20-11-23-59(54,55)56)33-15-9-7-13-31(33)36/h6-9,12-15,24-25H,3,10-11,16-23H2,1-2,4-5H3,(H3-,43,44,45,46,50,51,52,54,55,56)
InChIKeyNBQUTCJNEXWWQA-UHFFFAOYSA-N
MW825.94 g/mol
LogP3.65
Rot. Bonds17

About 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-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-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 20608322) has the molecular formula C42H47N7O9S and a molecular weight of 825.94 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-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-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
PubChem CID20608322
Molecular FormulaC42H47N7O9S
Molecular Weight825.94 g/mol
Exact Mass825.32
IUPAC Name3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESC=C1N(C)C(=O)c2[nH]c(CCCC(=O)NCCOCCNC(=O)c3cc(C)c(OC(=O)c4c5ccccc5[n+](CCCS(=O)(=O)[O-])c5ccccc45)c(C)c3)nc2N1C
InChIInChI=1S/C42H47N7O9S/c1-26-24-29(40(51)44-19-22-57-21-18-43-35(50)17-10-16-34-45-37-39(46-34)47(4)28(3)48(5)41(37)52)25-27(2)38(26)58-42(53)36-30-12-6-8-14-32(30)49(20-11-23-59(54,55)56)33-15-9-7-13-31(33)36/h6-9,12-15,24-25H,3,10-11,16-23H2,1-2,4-5H3,(H3-,43,44,45,46,50,51,52,54,55,56)
InChIKeyNBQUTCJNEXWWQA-UHFFFAOYSA-N
XLogP3.65
TPSA207.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.94
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-methylidene-6-oxo-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-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 20608322) is 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-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-methylidene-6-oxo-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-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is C=C1N(C)C(=O)c2[nH]c(CCCC(=O)NCCOCCNC(=O)c3cc(C)c(OC(=O)c4c5ccccc5[n+](CCCS(=O)(=O)[O-])c5ccccc45)c(C)c3)nc2N1C.
What is the InChIKey of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The InChIKey is NBQUTCJNEXWWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O9S/c1-26-24-29(40(51)44-19-22-57-21-18-43-35(50)17-10-16-34-45-37-39(46-34)47(4)28(3)48(5)41(37)52)25-27(2)38(26)58-42(53)36-30-12-6-8-14-32(30)49(20-11-23-59(54,55)56)33-15-9-7-13-31(33)36/h6-9,12-15,24-25H,3,10-11,16-23H2,1-2,4-5H3,(H3-,43,44,45,46,50,51,52,54,55,56).
What are the key properties of 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-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-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 825.94 g/mol, XLogP of 3.65, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[2-[2-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 20608322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).