2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide

C38H38BN — CID 19877864

IUPAC2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide
SMILESCCC[n+]1c(C)ccc2ccc(C)cc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C14H18N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4-9-15-12(3)6-8-13-7-5-11(2)10-14(13)15/h1-20H;5-8,10H,4,9H2,1-3H3/q-1;+1
InChIKeyRBSRNQMWARKQCM-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.22
Rot. Bonds6

About 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide

2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide (PubChem CID 19877864) has the molecular formula C38H38BN and a molecular weight of 519.54 g/mol. Its IUPAC name is 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide.

Molecular Properties

Compound Name2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide
PubChem CID19877864
Molecular FormulaC38H38BN
Molecular Weight519.54 g/mol
Exact Mass519.31
IUPAC Name2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide
SMILESCCC[n+]1c(C)ccc2ccc(C)cc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C14H18N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4-9-15-12(3)6-8-13-7-5-11(2)10-14(13)15/h1-20H;5-8,10H,4,9H2,1-3H3/q-1;+1
InChIKeyRBSRNQMWARKQCM-UHFFFAOYSA-N
XLogP6.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide?
The IUPAC name of 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide (CID 19877864) is 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide.
What is the SMILES notation for 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide?
The canonical SMILES for 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide is CCC[n+]1c(C)ccc2ccc(C)cc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide?
The InChIKey is RBSRNQMWARKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C14H18N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4-9-15-12(3)6-8-13-7-5-11(2)10-14(13)15/h1-20H;5-8,10H,4,9H2,1-3H3/q-1;+1.
What are the key properties of 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide?
2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide has a molecular weight of 519.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide is sourced from PubChem (CID 19877864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).