[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate

C27H29N2O3S+ — CID 143686324

IUPAC[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate
SMILESCOCc1cc(N)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCSC)c2ccccc12
InChIInChI=1S/C27H29N2O3S/c1-18-15-20(28)16-19(17-31-2)26(18)32-27(30)25-21-9-4-6-11-23(21)29(13-8-14-33-3)24-12-7-5-10-22(24)25/h4-7,9-12,15-16H,8,13-14,17,28H2,1-3H3/q+1
InChIKeyYZMNZPLRRYZBTJ-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.29
Rot. Bonds8

About [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate

[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate (PubChem CID 143686324) has the molecular formula C27H29N2O3S+ and a molecular weight of 461.61 g/mol. Its IUPAC name is [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate
PubChem CID143686324
Molecular FormulaC27H29N2O3S+
Molecular Weight461.61 g/mol
Exact Mass461.19
IUPAC Name[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate
SMILESCOCc1cc(N)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCSC)c2ccccc12
InChIInChI=1S/C27H29N2O3S/c1-18-15-20(28)16-19(17-31-2)26(18)32-27(30)25-21-9-4-6-11-23(21)29(13-8-14-33-3)24-12-7-5-10-22(24)25/h4-7,9-12,15-16H,8,13-14,17,28H2,1-3H3/q+1
InChIKeyYZMNZPLRRYZBTJ-UHFFFAOYSA-N
XLogP5.29
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

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Related Compounds

3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864
[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate
CID 59850885
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 121353929
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
CID 10887023
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
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-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
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-[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

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate?
The IUPAC name of [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate (CID 143686324) is [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate.
What is the SMILES notation for [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate?
The canonical SMILES for [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate is COCc1cc(N)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCSC)c2ccccc12.
What is the InChIKey of [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate?
The InChIKey is YZMNZPLRRYZBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O3S/c1-18-15-20(28)16-19(17-31-2)26(18)32-27(30)25-21-9-4-6-11-23(21)29(13-8-14-33-3)24-12-7-5-10-22(24)25/h4-7,9-12,15-16H,8,13-14,17,28H2,1-3H3/q+1.
What are the key properties of [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate?
[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate is sourced from PubChem (CID 143686324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).