[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate

C27H29NO2P+ — CID 59850885

IUPAC[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate
SMILESCCCC[n+]1c2ccccc2c(C(=O)Oc2c(C)cc(CP)cc2C)c2ccccc21
InChIInChI=1S/C27H29NO2P/c1-4-5-14-28-23-12-8-6-10-21(23)25(22-11-7-9-13-24(22)28)27(29)30-26-18(2)15-20(17-31)16-19(26)3/h6-13,15-16H,4-5,14,17,31H2,1-3H3/q+1
InChIKeyMGFSAWSTGWMKII-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.29
Rot. Bonds6

About [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate

[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate (PubChem CID 59850885) has the molecular formula C27H29NO2P+ and a molecular weight of 430.51 g/mol. Its IUPAC name is [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate
PubChem CID59850885
Molecular FormulaC27H29NO2P+
Molecular Weight430.51 g/mol
Exact Mass430.19
IUPAC Name[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate
SMILESCCCC[n+]1c2ccccc2c(C(=O)Oc2c(C)cc(CP)cc2C)c2ccccc21
InChIInChI=1S/C27H29NO2P/c1-4-5-14-28-23-12-8-6-10-21(23)25(22-11-7-9-13-24(22)28)27(29)30-26-18(2)15-20(17-31)16-19(26)3/h6-13,15-16H,4-5,14,17,31H2,1-3H3/q+1
InChIKeyMGFSAWSTGWMKII-UHFFFAOYSA-N
XLogP6.29
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 121353929
[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate
CID 143686324
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
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-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
CID 10887023
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
5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid
CID 121353927
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate?
The IUPAC name of [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate (CID 59850885) is [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate.
What is the SMILES notation for [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate?
The canonical SMILES for [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate is CCCC[n+]1c2ccccc2c(C(=O)Oc2c(C)cc(CP)cc2C)c2ccccc21.
What is the InChIKey of [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate?
The InChIKey is MGFSAWSTGWMKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2P/c1-4-5-14-28-23-12-8-6-10-21(23)25(22-11-7-9-13-24(22)28)27(29)30-26-18(2)15-20(17-31)16-19(26)3/h6-13,15-16H,4-5,14,17,31H2,1-3H3/q+1.
What are the key properties of [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate?
[2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(phosphanylmethyl)phenyl] 10-butylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 59850885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).