2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide

C22H33IN2O6 — CID 10506813

IUPAC2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide
SMILESCC[N+]1=C(C)C(C)(C)c2cc(CC(=O)NC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc21.[I-]
InChIInChI=1S/C22H32N2O6.HI/c1-6-24-12(2)22(3,4)14-9-13(7-8-15(14)24)10-17(25)23-11-16-18(26)19(27)20(28)21(29-5)30-16;/h7-9,16,18-21,26-28H,6,10-11H2,1-5H3;1H/t16-,18-,19+,20-,21+;/m1./s1
InChIKeyAXASTWNHWCCIMA-ICVQRMELSA-N
MW548.42 g/mol
LogP-2.78
Rot. Bonds6

About 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide

2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide (PubChem CID 10506813) has the molecular formula C22H33IN2O6 and a molecular weight of 548.42 g/mol. Its IUPAC name is 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide.

Molecular Properties

Compound Name2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide
PubChem CID10506813
Molecular FormulaC22H33IN2O6
Molecular Weight548.42 g/mol
Exact Mass548.14
IUPAC Name2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide
SMILESCC[N+]1=C(C)C(C)(C)c2cc(CC(=O)NC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc21.[I-]
InChIInChI=1S/C22H32N2O6.HI/c1-6-24-12(2)22(3,4)14-9-13(7-8-15(14)24)10-17(25)23-11-16-18(26)19(27)20(28)21(29-5)30-16;/h7-9,16,18-21,26-28H,6,10-11H2,1-5H3;1H/t16-,18-,19+,20-,21+;/m1./s1
InChIKeyAXASTWNHWCCIMA-ICVQRMELSA-N
XLogP-2.78
TPSA111.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 5-2.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
4-sulfamoyl-N-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 166628221
2,4,6-trimethyl-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
CID 123539226
2,2-dimethyl-N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanamide
CID 11616084
3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123273578
N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide
CID 122483739
3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123706681
4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
CID 123627153
N-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]butanamide
CID 25269638
4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
CID 72836884
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 102380102

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide?
The IUPAC name of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide (CID 10506813) is 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide.
What is the SMILES notation for 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide?
The canonical SMILES for 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide is CC[N+]1=C(C)C(C)(C)c2cc(CC(=O)NC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc21.[I-].
What is the InChIKey of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide?
The InChIKey is AXASTWNHWCCIMA-ICVQRMELSA-N. The full InChI is InChI=1S/C22H32N2O6.HI/c1-6-24-12(2)22(3,4)14-9-13(7-8-15(14)24)10-17(25)23-11-16-18(26)19(27)20(28)21(29-5)30-16;/h7-9,16,18-21,26-28H,6,10-11H2,1-5H3;1H/t16-,18-,19+,20-,21+;/m1./s1.
What are the key properties of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide?
2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide has a molecular weight of 548.42 g/mol, XLogP of -2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]acetamide iodide is sourced from PubChem (CID 10506813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).