3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate

C46H69N6O12S3+ — CID 71546736

IUPAC3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCC[N+](C)(CCCN)CCCS(=O)(=O)[O-])cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])c2ccc(OC(C)C)cc12
InChIInChI=1S/C46H68N6O12S3/c1-34(2)63-38-17-18-42-40(33-38)43(39-15-8-9-16-41(39)50(42)22-12-28-65(55,56)49-21-27-51(5,6)23-13-29-66(57,58)59)46(54)64-44-35(3)31-37(32-36(44)4)45(53)48-20-11-25-52(7,24-10-19-47)26-14-30-67(60,61)62/h8-9,15-18,31-34,49H,10-14,19-30,47H2,1-7H3/p+1
InChIKeyJAIOGRFNSKETKG-UHFFFAOYSA-O
MW994.29 g/mol
LogP3.08
Rot. Bonds28

About 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 71546736) has the molecular formula C46H69N6O12S3+ and a molecular weight of 994.29 g/mol. Its IUPAC name is 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID71546736
Molecular FormulaC46H69N6O12S3+
Molecular Weight994.29 g/mol
Exact Mass993.41
IUPAC Name3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCC[N+](C)(CCCN)CCCS(=O)(=O)[O-])cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])c2ccc(OC(C)C)cc12
InChIInChI=1S/C46H68N6O12S3/c1-34(2)63-38-17-18-42-40(33-38)43(39-15-8-9-16-41(39)50(42)22-12-28-65(55,56)49-21-27-51(5,6)23-13-29-66(57,58)59)46(54)64-44-35(3)31-37(32-36(44)4)45(53)48-20-11-25-52(7,24-10-19-47)26-14-30-67(60,61)62/h8-9,15-18,31-34,49H,10-14,19-30,47H2,1-7H3/p+1
InChIKeyJAIOGRFNSKETKG-UHFFFAOYSA-O
XLogP3.08
TPSA255.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.29
LogP ≤ 53.08
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate with MolForge

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Related Compounds

3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
CID 163574346
butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium
CID 161086740
3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfinopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
CID 163574345
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 121353929
3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
CID 164823693
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59017873
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
CID 18683369

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 71546736) is 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate is Cc1cc(C(=O)NCCC[N+](C)(CCCN)CCCS(=O)(=O)[O-])cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])c2ccc(OC(C)C)cc12.
What is the InChIKey of 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is JAIOGRFNSKETKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H68N6O12S3/c1-34(2)63-38-17-18-42-40(33-38)43(39-15-8-9-16-41(39)50(42)22-12-28-65(55,56)49-21-27-51(5,6)23-13-29-66(57,58)59)46(54)64-44-35(3)31-37(32-36(44)4)45(53)48-20-11-25-52(7,24-10-19-47)26-14-30-67(60,61)62/h8-9,15-18,31-34,49H,10-14,19-30,47H2,1-7H3/p+1.
What are the key properties of 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 994.29 g/mol, XLogP of 3.08, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 71546736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).