2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate

C54H63N7O10 — CID 159522647

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)CCCCOCCOCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1
InChIInChI=1S/C54H63N7O10/c1-66-47-29-35(28-37-34-58-54(56)59-51(37)55)30-48(67-2)50(47)70-25-6-4-11-40(62)10-3-5-23-68-26-27-69-24-7-18-57-52(63)36-12-15-41(53(64)65)44(31-36)49-42-16-13-38(60-19-8-20-60)32-45(42)71-46-33-39(14-17-43(46)49)61-21-9-22-61/h12-17,29-34H,3-11,18-28H2,1-2H3,(H5-,55,56,57,58,59,63,64,65)
InChIKeyMBZPOLZXHUFACZ-UHFFFAOYSA-N
MW970.14 g/mol
LogP5.66
Rot. Bonds26

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate (PubChem CID 159522647) has the molecular formula C54H63N7O10 and a molecular weight of 970.14 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate
PubChem CID159522647
Molecular FormulaC54H63N7O10
Molecular Weight970.14 g/mol
Exact Mass969.46
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)CCCCOCCOCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1
InChIInChI=1S/C54H63N7O10/c1-66-47-29-35(28-37-34-58-54(56)59-51(37)55)30-48(67-2)50(47)70-25-6-4-11-40(62)10-3-5-23-68-26-27-69-24-7-18-57-52(63)36-12-15-41(53(64)65)44(31-36)49-42-16-13-38(60-19-8-20-60)32-45(42)71-46-33-39(14-17-43(46)49)61-21-9-22-61/h12-17,29-34H,3-11,18-28H2,1-2H3,(H5-,55,56,57,58,59,63,64,65)
InChIKeyMBZPOLZXHUFACZ-UHFFFAOYSA-N
XLogP5.66
TPSA229.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.14
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate (CID 159522647) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)CCCCOCCOCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
The InChIKey is MBZPOLZXHUFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63N7O10/c1-66-47-29-35(28-37-34-58-54(56)59-51(37)55)30-48(67-2)50(47)70-25-6-4-11-40(62)10-3-5-23-68-26-27-69-24-7-18-57-52(63)36-12-15-41(53(64)65)44(31-36)49-42-16-13-38(60-19-8-20-60)32-45(42)71-46-33-39(14-17-43(46)49)61-21-9-22-61/h12-17,29-34H,3-11,18-28H2,1-2H3,(H5-,55,56,57,58,59,63,64,65).
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate has a molecular weight of 970.14 g/mol, XLogP of 5.66, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate is sourced from PubChem (CID 159522647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).