[1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium

C25H27F3N3O7P+2 — CID 91154120

IUPAC[1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium
SMILESCCN(CC)c1ccc2cc(C=Cc3ccc([P+](=O)OCNC(O)C(F)(F)F)c[n+]3CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C25H26F3N3O7P/c1-3-30(4-2)19-8-5-16-11-17(23(34)38-21(16)12-19)6-7-18-9-10-20(13-31(18)14-22(32)33)39(36)37-15-29-24(35)25(26,27)28/h5-13,24,29,35H,3-4,14-15H2,1-2H3/q+1/p+1
InChIKeyKPLUUXXXTIBXNT-UHFFFAOYSA-O
MW569.47 g/mol
LogP2.99
Rot. Bonds12

About [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium

[1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium (PubChem CID 91154120) has the molecular formula C25H27F3N3O7P+2 and a molecular weight of 569.47 g/mol. Its IUPAC name is [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium.

Molecular Properties

Compound Name[1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium
PubChem CID91154120
Molecular FormulaC25H27F3N3O7P+2
Molecular Weight569.47 g/mol
Exact Mass569.15
IUPAC Name[1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium
SMILESCCN(CC)c1ccc2cc(C=Cc3ccc([P+](=O)OCNC(O)C(F)(F)F)c[n+]3CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C25H26F3N3O7P/c1-3-30(4-2)19-8-5-16-11-17(23(34)38-21(16)12-19)6-7-18-9-10-20(13-31(18)14-22(32)33)39(36)37-15-29-24(35)25(26,27)28/h5-13,24,29,35H,3-4,14-15H2,1-2H3/q+1/p+1
InChIKeyKPLUUXXXTIBXNT-UHFFFAOYSA-O
XLogP2.99
TPSA133.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium?
The IUPAC name of [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium (CID 91154120) is [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium.
What is the SMILES notation for [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium?
The canonical SMILES for [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium is CCN(CC)c1ccc2cc(C=Cc3ccc([P+](=O)OCNC(O)C(F)(F)F)c[n+]3CC(=O)O)c(=O)oc2c1.
What is the InChIKey of [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium?
The InChIKey is KPLUUXXXTIBXNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F3N3O7P/c1-3-30(4-2)19-8-5-16-11-17(23(34)38-21(16)12-19)6-7-18-9-10-20(13-31(18)14-22(32)33)39(36)37-15-29-24(35)25(26,27)28/h5-13,24,29,35H,3-4,14-15H2,1-2H3/q+1/p+1.
What are the key properties of [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium?
[1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium has a molecular weight of 569.47 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium is sourced from PubChem (CID 91154120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).