6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid

C16H25N2O2+ — CID 67110317

IUPAC6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid
SMILESCC1Nc2c(ccc[n+]2CCCCCC(=O)O)C1(C)C
InChIInChI=1S/C16H24N2O2/c1-12-16(2,3)13-8-7-11-18(15(13)17-12)10-6-4-5-9-14(19)20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20)/p+1
InChIKeyTUYXRSHGGXZTNX-UHFFFAOYSA-O
MW277.39 g/mol
LogP2.71
Rot. Bonds6

About 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid

6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid (PubChem CID 67110317) has the molecular formula C16H25N2O2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid
PubChem CID67110317
Molecular FormulaC16H25N2O2+
Molecular Weight277.39 g/mol
Exact Mass277.19
IUPAC Name6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid
SMILESCC1Nc2c(ccc[n+]2CCCCCC(=O)O)C1(C)C
InChIInChI=1S/C16H24N2O2/c1-12-16(2,3)13-8-7-11-18(15(13)17-12)10-6-4-5-9-14(19)20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20)/p+1
InChIKeyTUYXRSHGGXZTNX-UHFFFAOYSA-O
XLogP2.71
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid?
The IUPAC name of 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid (CID 67110317) is 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid.
What is the SMILES notation for 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid?
The canonical SMILES for 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid is CC1Nc2c(ccc[n+]2CCCCCC(=O)O)C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid?
The InChIKey is TUYXRSHGGXZTNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2O2/c1-12-16(2,3)13-8-7-11-18(15(13)17-12)10-6-4-5-9-14(19)20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20)/p+1.
What are the key properties of 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid?
6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid has a molecular weight of 277.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoic acid is sourced from PubChem (CID 67110317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).