(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate

C23H17ClNO2+ — CID 139739871

IUPAC(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C23H17ClNO2/c24-19-10-6-11-20(15-19)27-23(26)22-21-12-5-4-9-18(21)13-14-25(22)16-17-7-2-1-3-8-17/h1-15H,16H2/q+1
InChIKeyAFRXDNSZXFGKJY-UHFFFAOYSA-N
MW374.85 g/mol
LogP5.05
Rot. Bonds4

About (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate

(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate (PubChem CID 139739871) has the molecular formula C23H17ClNO2+ and a molecular weight of 374.85 g/mol. Its IUPAC name is (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
PubChem CID139739871
Molecular FormulaC23H17ClNO2+
Molecular Weight374.85 g/mol
Exact Mass374.09
IUPAC Name(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C23H17ClNO2/c24-19-10-6-11-20(15-19)27-23(26)22-21-12-5-4-9-18(21)13-14-25(22)16-17-7-2-1-3-8-17/h1-15H,16H2/q+1
InChIKeyAFRXDNSZXFGKJY-UHFFFAOYSA-N
XLogP5.05
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
CID 139740001
(4-hydroxyphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739599
(2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739721
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-benzyl-2,4-dichloropyridin-1-ium
CID 139731587
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
CID 139739288
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120
[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate
CID 174851638
2-[1-(3-chlorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740348

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
The IUPAC name of (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate (CID 139739871) is (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
The canonical SMILES for (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate is O=C(Oc1cccc(Cl)c1)c1c2ccccc2cc[n+]1Cc1ccccc1.
What is the InChIKey of (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
The InChIKey is AFRXDNSZXFGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClNO2/c24-19-10-6-11-20(15-19)27-23(26)22-21-12-5-4-9-18(21)13-14-25(22)16-17-7-2-1-3-8-17/h1-15H,16H2/q+1.
What are the key properties of (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate has a molecular weight of 374.85 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 139739871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).