1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium

C21H34N+ — CID 58300832

IUPAC1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium
SMILESCC[N+]1(C)CC(CCCCc2ccccc2)C2CCCCC21
InChIInChI=1S/C21H34N/c1-3-22(2)17-19(20-15-9-10-16-21(20)22)14-8-7-13-18-11-5-4-6-12-18/h4-6,11-12,19-21H,3,7-10,13-17H2,1-2H3/q+1
InChIKeyKOHOJXSVLMQUNI-UHFFFAOYSA-N
MW300.51 g/mol
LogP5.05
Rot. Bonds6

About 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium

1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium (PubChem CID 58300832) has the molecular formula C21H34N+ and a molecular weight of 300.51 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium
PubChem CID58300832
Molecular FormulaC21H34N+
Molecular Weight300.51 g/mol
Exact Mass300.27
IUPAC Name1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium
SMILESCC[N+]1(C)CC(CCCCc2ccccc2)C2CCCCC21
InChIInChI=1S/C21H34N/c1-3-22(2)17-19(20-15-9-10-16-21(20)22)14-8-7-13-18-11-5-4-6-12-18/h4-6,11-12,19-21H,3,7-10,13-17H2,1-2H3/q+1
InChIKeyKOHOJXSVLMQUNI-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium?
The IUPAC name of 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium (CID 58300832) is 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium.
What is the SMILES notation for 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium?
The canonical SMILES for 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium is CC[N+]1(C)CC(CCCCc2ccccc2)C2CCCCC21.
What is the InChIKey of 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium?
The InChIKey is KOHOJXSVLMQUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N/c1-3-22(2)17-19(20-15-9-10-16-21(20)22)14-8-7-13-18-11-5-4-6-12-18/h4-6,11-12,19-21H,3,7-10,13-17H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium?
1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium has a molecular weight of 300.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-3-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium is sourced from PubChem (CID 58300832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).