[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium

C36H48F2N3O8PS+2 — CID 89267469

IUPAC[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCOPNCCC[N+](C)(C)CCCC[N+](C)(C)CCCCC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(S(=O)(=O)O)c1
InChIInChI=1S/C36H46F2N3O8PS/c1-40(2,16-8-9-17-41(3,4)18-10-14-39-50-48-5)15-7-6-11-30(42)24-12-13-25(35(19-24)51(45,46)47)36-26-20-28(37)31(43)22-33(26)49-34-23-32(44)29(38)21-27(34)36/h12-13,19-23,39,50H,6-11,14-18H2,1-5H3/p+2
InChIKeyHTRALENDYPJSHY-UHFFFAOYSA-P
MW751.83 g/mol
LogP6.22
Rot. Bonds19

About [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium

[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium (PubChem CID 89267469) has the molecular formula C36H48F2N3O8PS+2 and a molecular weight of 751.83 g/mol. Its IUPAC name is [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium
PubChem CID89267469
Molecular FormulaC36H48F2N3O8PS+2
Molecular Weight751.83 g/mol
Exact Mass751.29
IUPAC Name[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCOPNCCC[N+](C)(C)CCCC[N+](C)(C)CCCCC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(S(=O)(=O)O)c1
InChIInChI=1S/C36H46F2N3O8PS/c1-40(2,16-8-9-17-41(3,4)18-10-14-39-50-48-5)15-7-6-11-30(42)24-12-13-25(35(19-24)51(45,46)47)36-26-20-28(37)31(43)22-33(26)49-34-23-32(44)29(38)21-27(34)36/h12-13,19-23,39,50H,6-11,14-18H2,1-5H3/p+2
InChIKeyHTRALENDYPJSHY-UHFFFAOYSA-P
XLogP6.22
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.83
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium?
The IUPAC name of [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium (CID 89267469) is [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium?
The canonical SMILES for [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium is COPNCCC[N+](C)(C)CCCC[N+](C)(C)CCCCC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(S(=O)(=O)O)c1.
What is the InChIKey of [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium?
The InChIKey is HTRALENDYPJSHY-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H46F2N3O8PS/c1-40(2,16-8-9-17-41(3,4)18-10-14-39-50-48-5)15-7-6-11-30(42)24-12-13-25(35(19-24)51(45,46)47)36-26-20-28(37)31(43)22-33(26)49-34-23-32(44)29(38)21-27(34)36/h12-13,19-23,39,50H,6-11,14-18H2,1-5H3/p+2.
What are the key properties of [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium?
[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium has a molecular weight of 751.83 g/mol, XLogP of 6.22, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 89267469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).