(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate

C24H23N2O7+ — CID 91556502

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
SMILESO=C(CCCCC[n+]1ccc(-c2cc3ccc(O)cc3oc2=O)cc1)On1c(O)ccc1O
InChIInChI=1S/C24H22N2O7/c27-18-6-5-17-14-19(24(31)32-20(17)15-18)16-9-12-25(13-10-16)11-3-1-2-4-23(30)33-26-21(28)7-8-22(26)29/h5-10,12-15,28-29H,1-4,11H2/p+1
InChIKeyQYFMEOPNMZEXMQ-UHFFFAOYSA-O
MW451.46 g/mol
LogP2.88
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate (PubChem CID 91556502) has the molecular formula C24H23N2O7+ and a molecular weight of 451.46 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
PubChem CID91556502
Molecular FormulaC24H23N2O7+
Molecular Weight451.46 g/mol
Exact Mass451.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
SMILESO=C(CCCCC[n+]1ccc(-c2cc3ccc(O)cc3oc2=O)cc1)On1c(O)ccc1O
InChIInChI=1S/C24H22N2O7/c27-18-6-5-17-14-19(24(31)32-20(17)15-18)16-9-12-25(13-10-16)11-3-1-2-4-23(30)33-26-21(28)7-8-22(26)29/h5-10,12-15,28-29H,1-4,11H2/p+1
InChIKeyQYFMEOPNMZEXMQ-UHFFFAOYSA-O
XLogP2.88
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
CID 59524750
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
3-(4-bromophenyl)-7-hydroxychromen-2-one
CID 5393163
7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
CID 87648151
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate
CID 166638261
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
7-hydroxy-3-pyrimidin-2-ylchromen-2-one
CID 137183754
5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
CID 91170002
[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
CID 132583696

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate (CID 91556502) is (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate is O=C(CCCCC[n+]1ccc(-c2cc3ccc(O)cc3oc2=O)cc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
The InChIKey is QYFMEOPNMZEXMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O7/c27-18-6-5-17-14-19(24(31)32-20(17)15-18)16-9-12-25(13-10-16)11-3-1-2-4-23(30)33-26-21(28)7-8-22(26)29/h5-10,12-15,28-29H,1-4,11H2/p+1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate has a molecular weight of 451.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate is sourced from PubChem (CID 91556502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).