N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline

C39H59N2+ — CID 67675699

IUPACN-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(NCCCC)cc2)c2ccccc21
InChIInChI=1S/C39H58N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-41-34-31-36(38-23-20-21-24-39(38)41)28-25-35-26-29-37(30-27-35)40-32-6-4-2/h20-21,23-31,34H,3-19,22,32-33H2,1-2H3/p+1
InChIKeyRZRQOGNZWZVFKG-UHFFFAOYSA-O
MW555.92 g/mol
LogP11.77
Rot. Bonds23

About N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline

N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline (PubChem CID 67675699) has the molecular formula C39H59N2+ and a molecular weight of 555.92 g/mol. Its IUPAC name is N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
PubChem CID67675699
Molecular FormulaC39H59N2+
Molecular Weight555.92 g/mol
Exact Mass555.47
IUPAC NameN-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(NCCCC)cc2)c2ccccc21
InChIInChI=1S/C39H58N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-41-34-31-36(38-23-20-21-24-39(38)41)28-25-35-26-29-37(30-27-35)40-32-6-4-2/h20-21,23-31,34H,3-19,22,32-33H2,1-2H3/p+1
InChIKeyRZRQOGNZWZVFKG-UHFFFAOYSA-O
XLogP11.77
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.92
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
CID 6438008
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
4-methyl-1-pentylquinolin-1-ium
CID 86110329
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 59274379
5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol
CID 134602879
3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine
CID 102532102
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
N-nonadecylaniline
CID 54509054

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline (CID 67675699) is N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline is CCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(NCCCC)cc2)c2ccccc21.
What is the InChIKey of N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is RZRQOGNZWZVFKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H58N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-41-34-31-36(38-23-20-21-24-39(38)41)28-25-35-26-29-37(30-27-35)40-32-6-4-2/h20-21,23-31,34H,3-19,22,32-33H2,1-2H3/p+1.
What are the key properties of N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline?
N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 555.92 g/mol, XLogP of 11.77, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 67675699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).