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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Related Compounds

1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine
CID 20514685
9-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,13,15-hexaene
CID 87680128
1,10-Dimethyl-5,6-dihydro-1,10-phenanthroline
CID 91321315
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine
CID 126676399
6,13-Ditert-butyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),11(15)-tetraene
CID 132229183
7-propan-2-yl-2,3,4,9a-tetrahydro-1H-quinolizine
CID 134228472
N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine
CID 134566612
5-[(Z)-5-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-3-methylidenepent-1-enyl]-4-ethyl-1-methyl-3,6-dihydro-2H-pyridine
CID 139353352
N-methyl-6-methylidene-4-piperidin-1-yl-N-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-amine
CID 139419908
1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine
CID 141314784
N-(cyclohexa-2,4-dien-1-ylidenemethyl)-N-hexylhexan-1-amine
CID 141446652
N-methyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-2-piperidin-1-ylethanamine
CID 142068038

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).