2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium

C36H38N2+2 — CID 132546930

IUPAC2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium
SMILESCCCCC#Cc1ccc2ccccc2[n+]1CCC#CCC[n+]1c(C#CCCCC)ccc2ccccc21
InChIInChI=1S/C36H38N2/c1-3-5-7-11-21-33-27-25-31-19-13-15-23-35(31)37(33)29-17-9-10-18-30-38-34(22-12-8-6-4-2)28-26-32-20-14-16-24-36(32)38/h13-16,19-20,23-28H,3-8,17-18,29-30H2,1-2H3/q+2
InChIKeyVNPXPGSZAIUHSP-UHFFFAOYSA-N
MW498.71 g/mol
LogP7.14
Rot. Bonds8

About 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium

2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium (PubChem CID 132546930) has the molecular formula C36H38N2+2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium.

Molecular Properties

Compound Name2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium
PubChem CID132546930
Molecular FormulaC36H38N2+2
Molecular Weight498.71 g/mol
Exact Mass498.30
IUPAC Name2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium
SMILESCCCCC#Cc1ccc2ccccc2[n+]1CCC#CCC[n+]1c(C#CCCCC)ccc2ccccc21
InChIInChI=1S/C36H38N2/c1-3-5-7-11-21-33-27-25-31-19-13-15-23-35(31)37(33)29-17-9-10-18-30-38-34(22-12-8-6-4-2)28-26-32-20-14-16-24-36(32)38/h13-16,19-20,23-28H,3-8,17-18,29-30H2,1-2H3/q+2
InChIKeyVNPXPGSZAIUHSP-UHFFFAOYSA-N
XLogP7.14
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-but-3-ynyl-2-hex-1-ynylquinolin-1-ium
CID 50994626
2-hex-1-ynylnaphthalene
CID 15311977
1-hex-1-ynylnaphthalene
CID 11769709
10-octadecylacridin-10-ium
CID 19067410
1-hex-1-ynylnaphthalene-2-carboxylic acid
CID 150320231
1,2-bis(oct-1-ynyl)benzene
CID 11087701
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
tridec-1-ynylbenzene
CID 19991064
1-benzyl-2-decylquinolin-1-ium
CID 139742501
1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
CID 24743102
2-hex-1-ynylbenzoyl chloride
CID 10727684
ethane;non-1-ynylbenzene
CID 143616673

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium?
The IUPAC name of 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium (CID 132546930) is 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium.
What is the SMILES notation for 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium?
The canonical SMILES for 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium is CCCCC#Cc1ccc2ccccc2[n+]1CCC#CCC[n+]1c(C#CCCCC)ccc2ccccc21.
What is the InChIKey of 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium?
The InChIKey is VNPXPGSZAIUHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2/c1-3-5-7-11-21-33-27-25-31-19-13-15-23-35(31)37(33)29-17-9-10-18-30-38-34(22-12-8-6-4-2)28-26-32-20-14-16-24-36(32)38/h13-16,19-20,23-28H,3-8,17-18,29-30H2,1-2H3/q+2.
What are the key properties of 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium?
2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium has a molecular weight of 498.71 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-1-[6-(2-hex-1-ynylquinolin-1-ium-1-yl)hex-3-ynyl]quinolin-1-ium is sourced from PubChem (CID 132546930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).