3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C56H69N9O14S — CID 20608336

About 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 20608336) has the molecular formula C56H69N9O14S and a molecular weight of 1124.28 g/mol. Its IUPAC name is 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 20608336
• Molecular Formula: C56H69N9O14S
• Molecular Weight: 1124.28 g/mol
• Exact Mass: 1123.47
• IUPAC Name: 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: C=C1N(C)C(=O)c2[nH]c(CCCC(=O)NCCCN(CCCCN(CCCNC(=O)c3cc(C)c(OC(=O)c4c5ccccc5[n+](CCCS(=O)(=O)[O-])c5ccccc45)c(C)c3)C(=O)CCC(=O)O)C(=O)CCC(=O)O)nc2N1C
• InChI: InChI=1S/C56H69N9O14S/c1-36-34-39(35-37(2)52(36)79-56(75)50-40-16-6-8-18-42(40)65(32-15-33-80(76,77)78)43-19-9-7-17-41(43)50)54(73)58-27-14-31-64(47(68)23-25-49(71)72)29-11-10-28-63(46(67)22-24-48(69)70)30-13-26-57-45(66)21-12-20-44-59-51-53(60-44)61(4)38(3)62(5)55(51)74/h6-9,16-19,34-35H,3,10-15,20-33H2,1-2,4-5H3,(H5-,57,58,59,60,66,69,70,71,72,73,74,76,77,78)
• InChIKey: FQEBCAFHFQFHPK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 313.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.28
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 20608336) is 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is C=C1N(C)C(=O)c2[nH]c(CCCC(=O)NCCCN(CCCCN(CCCNC(=O)c3cc(C)c(OC(=O)c4c5ccccc5[n+](CCCS(=O)(=O)[O-])c5ccccc45)c(C)c3)C(=O)CCC(=O)O)C(=O)CCC(=O)O)nc2N1C.

What is the InChIKey of 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is FQEBCAFHFQFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69N9O14S/c1-36-34-39(35-37(2)52(36)79-56(75)50-40-16-6-8-18-42(40)65(32-15-33-80(76,77)78)43-19-9-7-17-41(43)50)54(73)58-27-14-31-64(47(68)23-25-49(71)72)29-11-10-28-63(46(67)22-24-48(69)70)30-13-26-57-45(66)21-12-20-44-59-51-53(60-44)61(4)38(3)62(5)55(51)74/h6-9,16-19,34-35H,3,10-15,20-33H2,1-2,4-5H3,(H5-,57,58,59,60,66,69,70,71,72,73,74,76,77,78).

What are the key properties of 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1124.28 g/mol, XLogP of 4.58, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[3-[3-carboxypropanoyl-[4-[3-carboxypropanoyl-[3-[4-(1,3-dimethyl-2-methylidene-6-oxo-7H-purin-8-yl)butanoylamino]propyl]amino]butyl]amino]propylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 20608336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).