(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate

C31H26NO4+ — CID 14855202

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12
InChIInChI=1S/C31H26NO4/c1-20-17-23(30(33)35-19-22-11-5-4-6-12-22)18-21(2)29(20)36-31(34)28-24-13-7-9-15-26(24)32(3)27-16-10-8-14-25(27)28/h4-18H,19H2,1-3H3/q+1
InChIKeyHNZFUFLHAAVFDE-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.01
Rot. Bonds5

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate (PubChem CID 14855202) has the molecular formula C31H26NO4+ and a molecular weight of 476.55 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
PubChem CID14855202
Molecular FormulaC31H26NO4+
Molecular Weight476.55 g/mol
Exact Mass476.19
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12
InChIInChI=1S/C31H26NO4/c1-20-17-23(30(33)35-19-22-11-5-4-6-12-22)18-21(2)29(20)36-31(34)28-24-13-7-9-15-26(24)32(3)27-16-10-8-14-25(27)28/h4-18H,19H2,1-3H3/q+1
InChIKeyHNZFUFLHAAVFDE-UHFFFAOYSA-N
XLogP6.01
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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'}

Analyze (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate with MolForge

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Related Compounds

benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
CID 89172589
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
CID 10887023
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
CID 22114777
CID 15288394
CID 15288394
benzyl 3,5-dimethylbenzoate
CID 54359872
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
CID 11619895
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate (CID 14855202) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate is Cc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is HNZFUFLHAAVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NO4/c1-20-17-23(30(33)35-19-22-11-5-4-6-12-22)18-21(2)29(20)36-31(34)28-24-13-7-9-15-26(24)32(3)27-16-10-8-14-25(27)28/h4-18H,19H2,1-3H3/q+1.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 14855202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).