tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate

C60H72N3O13P — CID 23113500

IUPACtris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate
SMILESCC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.O=P([O-])([O-])[O-]
InChIInChI=1S/3C20H24NO3.H3O4P/c3*1-14(13-21(2,3)4)23-20(22)19-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)19;1-5(2,3)4/h3*5-12,14,19H,13H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyKMIQRXVCWGSXKO-UHFFFAOYSA-K
MW1074.22 g/mol
LogP7.86
Rot. Bonds12

About tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate

tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate (PubChem CID 23113500) has the molecular formula C60H72N3O13P and a molecular weight of 1074.22 g/mol. Its IUPAC name is tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate.

Molecular Properties

Compound Nametris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate
PubChem CID23113500
Molecular FormulaC60H72N3O13P
Molecular Weight1074.22 g/mol
Exact Mass1073.48
IUPAC Nametris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate
SMILESCC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.O=P([O-])([O-])[O-]
InChIInChI=1S/3C20H24NO3.H3O4P/c3*1-14(13-21(2,3)4)23-20(22)19-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)19;1-5(2,3)4/h3*5-12,14,19H,13H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyKMIQRXVCWGSXKO-UHFFFAOYSA-K
XLogP7.86
TPSA192.84 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.22
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate?
The IUPAC name of tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate (CID 23113500) is tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate.
What is the SMILES notation for tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate?
The canonical SMILES for tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate is CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.CC(C[N+](C)(C)C)OC(=O)C1c2ccccc2Oc2ccccc21.O=P([O-])([O-])[O-].
What is the InChIKey of tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate?
The InChIKey is KMIQRXVCWGSXKO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H24NO3.H3O4P/c3*1-14(13-21(2,3)4)23-20(22)19-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)19;1-5(2,3)4/h3*5-12,14,19H,13H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate?
tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate has a molecular weight of 1074.22 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate is sourced from PubChem (CID 23113500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).