disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate

C21H15NNa2O6P+ — CID 21043493

IUPACdisodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(OP(=O)([O-])[O-])cc2)c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C21H16NO6P.2Na/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(23)27-14-10-12-15(13-11-14)28-29(24,25)26;;/h2-13H,1H3,(H-,24,25,26);;/q;2*+1/p-1
InChIKeyIWIXZNDDNCRJGM-UHFFFAOYSA-M
MW454.31 g/mol
LogP-3.75
Rot. Bonds4

About disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate

disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate (PubChem CID 21043493) has the molecular formula C21H15NNa2O6P+ and a molecular weight of 454.31 g/mol. Its IUPAC name is disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate.

Molecular Properties

Compound Namedisodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
PubChem CID21043493
Molecular FormulaC21H15NNa2O6P+
Molecular Weight454.31 g/mol
Exact Mass454.04
IUPAC Namedisodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(OP(=O)([O-])[O-])cc2)c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C21H16NO6P.2Na/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(23)27-14-10-12-15(13-11-14)28-29(24,25)26;;/h2-13H,1H3,(H-,24,25,26);;/q;2*+1/p-1
InChIKeyIWIXZNDDNCRJGM-UHFFFAOYSA-M
XLogP-3.75
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
CID 21043525
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058
[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate
CID 21043505
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
CID 15288394
CID 15288394
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
CID 15229707
CID 15229707

Frequently Asked Questions

What is the IUPAC name of disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate?
The IUPAC name of disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate (CID 21043493) is disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate.
What is the SMILES notation for disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate?
The canonical SMILES for disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate is C[n+]1c2ccccc2c(C(=O)Oc2ccc(OP(=O)([O-])[O-])cc2)c2ccccc21.[Na+].[Na+].
What is the InChIKey of disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate?
The InChIKey is IWIXZNDDNCRJGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16NO6P.2Na/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(23)27-14-10-12-15(13-11-14)28-29(24,25)26;;/h2-13H,1H3,(H-,24,25,26);;/q;2*+1/p-1.
What are the key properties of disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate?
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate has a molecular weight of 454.31 g/mol, XLogP of -3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate is sourced from PubChem (CID 21043493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).