5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium

C16H26NO2+ — CID 86195441

IUPAC5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium
SMILESCCC[N+]1(CCC)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H26NO2/c1-5-8-17(9-6-2)10-7-13-11-15(18-3)16(19-4)12-14(13)17/h11-12H,5-10H2,1-4H3/q+1
InChIKeyGHTIZFCDUVPLAU-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.39
Rot. Bonds6

About 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium

5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium (PubChem CID 86195441) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium.

Molecular Properties

Compound Name5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium
PubChem CID86195441
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium
SMILESCCC[N+]1(CCC)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H26NO2/c1-5-8-17(9-6-2)10-7-13-11-15(18-3)16(19-4)12-14(13)17/h11-12H,5-10H2,1-4H3/q+1
InChIKeyGHTIZFCDUVPLAU-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine
CID 143683938
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
CID 3078136
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
ethyl 6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazole-3-carboxylate
CID 163198497
1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide
CID 44656405
6,7-dimethoxy-2-pentyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-ium
CID 87730815
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium?
The IUPAC name of 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium (CID 86195441) is 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium.
What is the SMILES notation for 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium?
The canonical SMILES for 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium is CCC[N+]1(CCC)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium?
The InChIKey is GHTIZFCDUVPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO2/c1-5-8-17(9-6-2)10-7-13-11-15(18-3)16(19-4)12-14(13)17/h11-12H,5-10H2,1-4H3/q+1.
What are the key properties of 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium?
5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium has a molecular weight of 264.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1,1-dipropyl-2,3-dihydroindol-1-ium is sourced from PubChem (CID 86195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).