N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline

C32H47N2Se+ — CID 177465599

IUPACN-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline
SMILESCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2[se]c3ccccc3[n+]2C)cc1
InChIInChI=1S/C32H47N2Se/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-33(2)29-24-21-28(22-25-29)23-26-32-34(3)30-19-16-17-20-31(30)35-32/h16-17,19-26H,4-15,18,27H2,1-3H3/q+1
InChIKeyFFQRNHGSLCZJOG-UHFFFAOYSA-N
MW538.70 g/mol
LogP8.42
Rot. Bonds17

About N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline

N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline (PubChem CID 177465599) has the molecular formula C32H47N2Se+ and a molecular weight of 538.70 g/mol. Its IUPAC name is N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline.

Molecular Properties

Compound NameN-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline
PubChem CID177465599
Molecular FormulaC32H47N2Se+
Molecular Weight538.70 g/mol
Exact Mass539.29
IUPAC NameN-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline
SMILESCCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2[se]c3ccccc3[n+]2C)cc1
InChIInChI=1S/C32H47N2Se/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-33(2)29-24-21-28(22-25-29)23-26-32-34(3)30-19-16-17-20-31(30)35-32/h16-17,19-26H,4-15,18,27H2,1-3H3/q+1
InChIKeyFFQRNHGSLCZJOG-UHFFFAOYSA-N
XLogP8.42
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 58082011
N-methyl-N-octyl-4-(2-pyridin-4-ylethenyl)aniline
CID 71341716
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 173417205
N-heptyl-N-methylaniline
CID 54015540
N-butyl-N-methyl-4-[2-(4-methylphenyl)ethenyl]aniline
CID 67935384
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline?
The IUPAC name of N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline (CID 177465599) is N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline.
What is the SMILES notation for N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline?
The canonical SMILES for N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline is CCCCCCCCCCCCCCCN(C)c1ccc(/C=C/c2[se]c3ccccc3[n+]2C)cc1.
What is the InChIKey of N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline?
The InChIKey is FFQRNHGSLCZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N2Se/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-33(2)29-24-21-28(22-25-29)23-26-32-34(3)30-19-16-17-20-31(30)35-32/h16-17,19-26H,4-15,18,27H2,1-3H3/q+1.
What are the key properties of N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline?
N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline has a molecular weight of 538.70 g/mol, XLogP of 8.42, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline is sourced from PubChem (CID 177465599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).