6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate

C23H30ClNO6 — CID 45048318

IUPAC6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate
SMILESCCc1c2c(cc(-c3ccccc3)[n+]1CCCCCC(=O)O)CCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H29NO2.ClHO4/c1-2-21-20-14-9-8-13-19(20)17-22(18-11-5-3-6-12-18)24(21)16-10-4-7-15-23(25)26;2-1(3,4)5/h3,5-6,11-12,17H,2,4,7-10,13-16H2,1H3;(H,2,3,4,5)
InChIKeyKXCNRSVVAHJNJZ-UHFFFAOYSA-N
MW451.95 g/mol
LogP-0.03
Rot. Bonds8

About 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate

6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate (PubChem CID 45048318) has the molecular formula C23H30ClNO6 and a molecular weight of 451.95 g/mol. Its IUPAC name is 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate.

Molecular Properties

Compound Name6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate
PubChem CID45048318
Molecular FormulaC23H30ClNO6
Molecular Weight451.95 g/mol
Exact Mass451.18
IUPAC Name6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate
SMILESCCc1c2c(cc(-c3ccccc3)[n+]1CCCCCC(=O)O)CCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H29NO2.ClHO4/c1-2-21-20-14-9-8-13-19(20)17-22(18-11-5-3-6-12-18)24(21)16-10-4-7-15-23(25)26;2-1(3,4)5/h3,5-6,11-12,17H,2,4,7-10,13-16H2,1H3;(H,2,3,4,5)
InChIKeyKXCNRSVVAHJNJZ-UHFFFAOYSA-N
XLogP-0.03
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate?
The IUPAC name of 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate (CID 45048318) is 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate.
What is the SMILES notation for 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate?
The canonical SMILES for 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate is CCc1c2c(cc(-c3ccccc3)[n+]1CCCCCC(=O)O)CCCC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate?
The InChIKey is KXCNRSVVAHJNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.ClHO4/c1-2-21-20-14-9-8-13-19(20)17-22(18-11-5-3-6-12-18)24(21)16-10-4-7-15-23(25)26;2-1(3,4)5/h3,5-6,11-12,17H,2,4,7-10,13-16H2,1H3;(H,2,3,4,5).
What are the key properties of 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate?
6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate has a molecular weight of 451.95 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-3-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)hexanoic acid perchlorate is sourced from PubChem (CID 45048318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).