3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium

C40H59N5+2 — CID 118983478

IUPAC3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium
SMILESCCCCCCN(CCCCCC)c1ccc(/N=N/c2cc[n+](CCC[N+](CC)(CC)CC)c3ccccc23)c2ccccc12
InChIInChI=1S/C40H59N5/c1-6-11-13-19-29-43(30-20-14-12-7-2)40-27-26-37(34-22-15-16-23-35(34)40)41-42-38-28-32-44(39-25-18-17-24-36(38)39)31-21-33-45(8-3,9-4)10-5/h15-18,22-28,32H,6-14,19-21,29-31,33H2,1-5H3/q+2
InChIKeyHUQWBLAQMZOVHK-UHFFFAOYSA-N
MW609.95 g/mol
LogP10.93
Rot. Bonds20

About 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium

3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium (PubChem CID 118983478) has the molecular formula C40H59N5+2 and a molecular weight of 609.95 g/mol. Its IUPAC name is 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium.

Molecular Properties

Compound Name3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium
PubChem CID118983478
Molecular FormulaC40H59N5+2
Molecular Weight609.95 g/mol
Exact Mass609.48
IUPAC Name3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium
SMILESCCCCCCN(CCCCCC)c1ccc(/N=N/c2cc[n+](CCC[N+](CC)(CC)CC)c3ccccc23)c2ccccc12
InChIInChI=1S/C40H59N5/c1-6-11-13-19-29-43(30-20-14-12-7-2)40-27-26-37(34-22-15-16-23-35(34)40)41-42-38-28-32-44(39-25-18-17-24-36(38)39)31-21-33-45(8-3,9-4)10-5/h15-18,22-28,32H,6-14,19-21,29-31,33H2,1-5H3/q+2
InChIKeyHUQWBLAQMZOVHK-UHFFFAOYSA-N
XLogP10.93
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium with MolForge

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Related Compounds

4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
4-methyl-1-pentylquinolin-1-ium
CID 86110329
5-hexylphenanthridin-5-ium
CID 10015686
triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 87910388
4-methoxy-1-[10-(4-methoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
CID 67367495
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine
CID 87469783
1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
N,N-dipentylpyren-1-amine
CID 87211130

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium?
The IUPAC name of 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium (CID 118983478) is 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium.
What is the SMILES notation for 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium?
The canonical SMILES for 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium is CCCCCCN(CCCCCC)c1ccc(/N=N/c2cc[n+](CCC[N+](CC)(CC)CC)c3ccccc23)c2ccccc12.
What is the InChIKey of 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium?
The InChIKey is HUQWBLAQMZOVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N5/c1-6-11-13-19-29-43(30-20-14-12-7-2)40-27-26-37(34-22-15-16-23-35(34)40)41-42-38-28-32-44(39-25-18-17-24-36(38)39)31-21-33-45(8-3,9-4)10-5/h15-18,22-28,32H,6-14,19-21,29-31,33H2,1-5H3/q+2.
What are the key properties of 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium?
3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium has a molecular weight of 609.95 g/mol, XLogP of 10.93, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(dihexylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]propyl-triethylazanium is sourced from PubChem (CID 118983478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).