[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).