2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid

C22H22N2O5P+ — CID 123893141

IUPAC2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccc(P=O)c[n+]3CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C22H21N2O5P/c1-3-23(4-2)18-8-5-15-11-16(22(27)29-20(15)12-18)6-7-17-9-10-19(30-28)13-24(17)14-21(25)26/h5-13H,3-4,14H2,1-2H3/p+1
InChIKeyHZMIYTWLWOUZFD-UHFFFAOYSA-O
MW425.40 g/mol
LogP3.10
Rot. Bonds8

About 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid

2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid (PubChem CID 123893141) has the molecular formula C22H22N2O5P+ and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid
PubChem CID123893141
Molecular FormulaC22H22N2O5P+
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccc(P=O)c[n+]3CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C22H21N2O5P/c1-3-23(4-2)18-8-5-15-11-16(22(27)29-20(15)12-18)6-7-17-9-10-19(30-28)13-24(17)14-21(25)26/h5-13H,3-4,14H2,1-2H3/p+1
InChIKeyHZMIYTWLWOUZFD-UHFFFAOYSA-O
XLogP3.10
TPSA91.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 72530932
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
1-(5-carboxypentyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
CID 91992744
N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide
CID 123562185
carboxymethyl(trimethyl)azanium;1-(5-carboxypentyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
CID 86589117
tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate
CID 59863982
6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
CID 173237871
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid
CID 102162945
3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
CID 102456950

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid (CID 123893141) is 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid is CCN(CC)c1ccc2cc(/C=C/c3ccc(P=O)c[n+]3CC(=O)O)c(=O)oc2c1.
What is the InChIKey of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid?
The InChIKey is HZMIYTWLWOUZFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N2O5P/c1-3-23(4-2)18-8-5-15-11-16(22(27)29-20(15)12-18)6-7-17-9-10-19(30-28)13-24(17)14-21(25)26/h5-13H,3-4,14H2,1-2H3/p+1.
What are the key properties of 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid?
2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid has a molecular weight of 425.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 123893141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).