3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

C49H70NO21S+ — CID 123513908

IUPAC3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
SMILESCOCC(COC)OC(COC(COC)OC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)OC)cc1C)c1cc(OC(COC(COC)OC)OC(COC)COC)ccc1[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C49H69NO21S/c1-31-19-33(48(51)64-11)20-32(2)47(31)71-49(52)46-38-21-34(67-44(29-65-42(62-9)27-60-7)69-36(23-56-3)24-57-4)13-15-40(38)50(17-12-18-72(53,54)55)41-16-14-35(22-39(41)46)68-45(30-66-43(63-10)28-61-8)70-37(25-58-5)26-59-6/h13-16,19-22,36-37,42-45H,12,17-18,23-30H2,1-11H3/p+1
InChIKeyZOFDTQGOEYNVDR-UHFFFAOYSA-O
MW1041.15 g/mol
LogP4.22
Rot. Bonds35

About 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 123513908) has the molecular formula C49H70NO21S+ and a molecular weight of 1041.15 g/mol. Its IUPAC name is 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
PubChem CID123513908
Molecular FormulaC49H70NO21S+
Molecular Weight1041.15 g/mol
Exact Mass1040.42
IUPAC Name3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
SMILESCOCC(COC)OC(COC(COC)OC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)OC)cc1C)c1cc(OC(COC(COC)OC)OC(COC)COC)ccc1[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C49H69NO21S/c1-31-19-33(48(51)64-11)20-32(2)47(31)71-49(52)46-38-21-34(67-44(29-65-42(62-9)27-60-7)69-36(23-56-3)24-57-4)13-15-40(38)50(17-12-18-72(53,54)55)41-16-14-35(22-39(41)46)68-45(30-66-43(63-10)28-61-8)70-37(25-58-5)26-59-6/h13-16,19-22,36-37,42-45H,12,17-18,23-30H2,1-11H3/p+1
InChIKeyZOFDTQGOEYNVDR-UHFFFAOYSA-O
XLogP4.22
TPSA240.07 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.15
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

4-[2,7-bis[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yloxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 164823701
4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 102045431
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021
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-[2,7-bis[2-(2-methoxyethoxy)ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methylbenzoic acid
CID 59283853
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonate
CID 59432052
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-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate
CID 164703688
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864
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
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917

Frequently Asked Questions

What is the IUPAC name of 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 123513908) is 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is COCC(COC)OC(COC(COC)OC)Oc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)OC)cc1C)c1cc(OC(COC(COC)OC)OC(COC)COC)ccc1[n+]2CCCS(=O)(=O)O.
What is the InChIKey of 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
The InChIKey is ZOFDTQGOEYNVDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H69NO21S/c1-31-19-33(48(51)64-11)20-32(2)47(31)71-49(52)46-38-21-34(67-44(29-65-42(62-9)27-60-7)69-36(23-56-3)24-57-4)13-15-40(38)50(17-12-18-72(53,54)55)41-16-14-35(22-39(41)46)68-45(30-66-43(63-10)28-61-8)70-37(25-58-5)26-59-6/h13-16,19-22,36-37,42-45H,12,17-18,23-30H2,1-11H3/p+1.
What are the key properties of 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 1041.15 g/mol, XLogP of 4.22, 35 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-bis[2-(1,2-dimethoxyethoxy)-1-(1,3-dimethoxypropan-2-yloxy)ethoxy]-9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123513908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).