7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid

C18H29N2O5S+ — CID 139945209

IUPAC7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid
SMILESCCOC(=O)CCCCC[n+]1cc(S(=O)(=O)O)cc2c1NC(C)C2(C)C
InChIInChI=1S/C18H28N2O5S/c1-5-25-16(21)9-7-6-8-10-20-12-14(26(22,23)24)11-15-17(20)19-13(2)18(15,3)4/h11-13H,5-10H2,1-4H3,(H,22,23,24)/p+1
InChIKeyVGLYZBYOWQIQFM-UHFFFAOYSA-O
MW385.51 g/mol
LogP2.44
Rot. Bonds8

About 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid

7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid (PubChem CID 139945209) has the molecular formula C18H29N2O5S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid.

Molecular Properties

Compound Name7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid
PubChem CID139945209
Molecular FormulaC18H29N2O5S+
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC Name7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid
SMILESCCOC(=O)CCCCC[n+]1cc(S(=O)(=O)O)cc2c1NC(C)C2(C)C
InChIInChI=1S/C18H28N2O5S/c1-5-25-16(21)9-7-6-8-10-20-12-14(26(22,23)24)11-15-17(20)19-13(2)18(15,3)4/h11-13H,5-10H2,1-4H3,(H,22,23,24)/p+1
InChIKeyVGLYZBYOWQIQFM-UHFFFAOYSA-O
XLogP2.44
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid
CID 67110317
ethyl 6-(2-nitroso-1H-imidazol-3-ium-3-yl)hexanoate
CID 168763260
4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid
CID 166490825
ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate
CID 59035398
diethyl icosanedioate
CID 5058538
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
diethyl hexanedioate
CID 160747628
7-[(2,3,3-trimethyl-1,2-dihydroindol-5-yl)sulfonyloxy]heptanoic acid
CID 166692459
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548
sodium;diethyl decanedioate;hydride
CID 173076435
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid?
The IUPAC name of 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid (CID 139945209) is 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid.
What is the SMILES notation for 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid?
The canonical SMILES for 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid is CCOC(=O)CCCCC[n+]1cc(S(=O)(=O)O)cc2c1NC(C)C2(C)C.
What is the InChIKey of 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid?
The InChIKey is VGLYZBYOWQIQFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N2O5S/c1-5-25-16(21)9-7-6-8-10-20-12-14(26(22,23)24)11-15-17(20)19-13(2)18(15,3)4/h11-13H,5-10H2,1-4H3,(H,22,23,24)/p+1.
What are the key properties of 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid?
7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid has a molecular weight of 385.51 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-5-sulfonic acid is sourced from PubChem (CID 139945209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).