2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium

C21H35N2+ — CID 70063141

IUPAC2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium
SMILESCC[N+]1(CCCCCN2CCCCC2)C=C2C=CCCC2=CC1
InChIInChI=1S/C21H35N2/c1-2-23(18-13-20-11-5-6-12-21(20)19-23)17-10-4-9-16-22-14-7-3-8-15-22/h6,12-13,19H,2-5,7-11,14-18H2,1H3/q+1
InChIKeyRUGTUOYNHXFGET-UHFFFAOYSA-N
MW315.53 g/mol
LogP4.65
Rot. Bonds7

About 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium

2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium (PubChem CID 70063141) has the molecular formula C21H35N2+ and a molecular weight of 315.53 g/mol. Its IUPAC name is 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium.

Molecular Properties

Compound Name2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium
PubChem CID70063141
Molecular FormulaC21H35N2+
Molecular Weight315.53 g/mol
Exact Mass315.28
IUPAC Name2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium
SMILESCC[N+]1(CCCCCN2CCCCC2)C=C2C=CCCC2=CC1
InChIInChI=1S/C21H35N2/c1-2-23(18-13-20-11-5-6-12-21(20)19-23)17-10-4-9-16-22-14-7-3-8-15-22/h6,12-13,19H,2-5,7-11,14-18H2,1H3/q+1
InChIKeyRUGTUOYNHXFGET-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium?
The IUPAC name of 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium (CID 70063141) is 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium.
What is the SMILES notation for 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium?
The canonical SMILES for 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium is CC[N+]1(CCCCCN2CCCCC2)C=C2C=CCCC2=CC1.
What is the InChIKey of 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium?
The InChIKey is RUGTUOYNHXFGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2/c1-2-23(18-13-20-11-5-6-12-21(20)19-23)17-10-4-9-16-22-14-7-3-8-15-22/h6,12-13,19H,2-5,7-11,14-18H2,1H3/q+1.
What are the key properties of 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium?
2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium has a molecular weight of 315.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(5-piperidin-1-ylpentyl)-5,6-dihydro-3H-isoquinolin-2-ium is sourced from PubChem (CID 70063141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).