disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate

C24H19NNa2O8P+ — CID 21043525

IUPACdisodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(OP(=O)([O-])[O-])cc12.[Na+].[Na+]
InChIInChI=1S/C24H20NO8P.2Na/c1-13-10-15(23(26)27)11-14(2)22(13)32-24(28)21-17-6-4-5-7-19(17)25(3)20-9-8-16(12-18(20)21)33-34(29,30)31;;/h4-12H,1-3H3,(H2-,26,27,29,30,31);;/q;2*+1/p-1
InChIKeyYJARWDQPEHUBBE-UHFFFAOYSA-M
MW526.37 g/mol
LogP-3.43
Rot. Bonds5

About disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate

disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate (PubChem CID 21043525) has the molecular formula C24H19NNa2O8P+ and a molecular weight of 526.37 g/mol. Its IUPAC name is disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
PubChem CID21043525
Molecular FormulaC24H19NNa2O8P+
Molecular Weight526.37 g/mol
Exact Mass526.06
IUPAC Namedisodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(OP(=O)([O-])[O-])cc12.[Na+].[Na+]
InChIInChI=1S/C24H20NO8P.2Na/c1-13-10-15(23(26)27)11-14(2)22(13)32-24(28)21-17-6-4-5-7-19(17)25(3)20-9-8-16(12-18(20)21)33-34(29,30)31;;/h4-12H,1-3H3,(H2-,26,27,29,30,31);;/q;2*+1/p-1
InChIKeyYJARWDQPEHUBBE-UHFFFAOYSA-M
XLogP-3.43
TPSA139.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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

[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate
CID 21043505
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 72649326
4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 21043490
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
CID 15288394
CID 15288394
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268

Frequently Asked Questions

What is the IUPAC name of disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate?
The IUPAC name of disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate (CID 21043525) is disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate.
What is the SMILES notation for disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate?
The canonical SMILES for disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate is Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(OP(=O)([O-])[O-])cc12.[Na+].[Na+].
What is the InChIKey of disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate?
The InChIKey is YJARWDQPEHUBBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20NO8P.2Na/c1-13-10-15(23(26)27)11-14(2)22(13)32-24(28)21-17-6-4-5-7-19(17)25(3)20-9-8-16(12-18(20)21)33-34(29,30)31;;/h4-12H,1-3H3,(H2-,26,27,29,30,31);;/q;2*+1/p-1.
What are the key properties of disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate?
disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate has a molecular weight of 526.37 g/mol, XLogP of -3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate is sourced from PubChem (CID 21043525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).