5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane

C58H74N2O3S2 — CID 159259292

IUPAC5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane
SMILESC.CCCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CCCCCN(CCCC)c1ccc(C=Cc2cccs2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H35NO2S.C28H35NOS.CH4/c1-3-5-10-20-30(19-6-4-2)26-15-13-25(14-16-27-17-18-28(22-31)33-27)29(21-26)32-23-24-11-8-7-9-12-24;1-3-5-10-20-29(19-6-4-2)26-17-15-25(16-18-27-14-11-21-31-27)28(22-26)30-23-24-12-8-7-9-13-24;/h7-9,11-18,21-22H,3-6,10,19-20,23H2,1-2H3;7-9,11-18,21-22H,3-6,10,19-20,23H2,1-2H3;1H4/b16-14+;;
InChIKeyKWHLRSATMOPRSK-UPONXUSQSA-N
MW911.38 g/mol
LogP17.04
Rot. Bonds27

About 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane

5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane (PubChem CID 159259292) has the molecular formula C58H74N2O3S2 and a molecular weight of 911.38 g/mol. Its IUPAC name is 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane.

Molecular Properties

Compound Name5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane
PubChem CID159259292
Molecular FormulaC58H74N2O3S2
Molecular Weight911.38 g/mol
Exact Mass910.51
IUPAC Name5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane
SMILESC.CCCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CCCCCN(CCCC)c1ccc(C=Cc2cccs2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H35NO2S.C28H35NOS.CH4/c1-3-5-10-20-30(19-6-4-2)26-15-13-25(14-16-27-17-18-28(22-31)33-27)29(21-26)32-23-24-11-8-7-9-12-24;1-3-5-10-20-29(19-6-4-2)26-17-15-25(16-18-27-14-11-21-31-27)28(22-26)30-23-24-12-8-7-9-13-24;/h7-9,11-18,21-22H,3-6,10,19-20,23H2,1-2H3;7-9,11-18,21-22H,3-6,10,19-20,23H2,1-2H3;1H4/b16-14+;;
InChIKeyKWHLRSATMOPRSK-UPONXUSQSA-N
XLogP17.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.38
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane
CID 159853084
5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde
CID 88856776
5-[(E)-2-[4-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;tetrabutylazanium;fluoride
CID 162203969
5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde
CID 86667556
[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate
CID 123828799
N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline
CID 86667578
4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol
CID 88967914
5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
CID 123610665
5-[2-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;5-[(E)-2-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;molecular iodine
CID 162250752
3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline
CID 158892831
5-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
CID 161133111
2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane
CID 160843824

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane?
The IUPAC name of 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane (CID 159259292) is 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane.
What is the SMILES notation for 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane?
The canonical SMILES for 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane is C.CCCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CCCCCN(CCCC)c1ccc(C=Cc2cccs2)c(OCc2ccccc2)c1.
What is the InChIKey of 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane?
The InChIKey is KWHLRSATMOPRSK-UPONXUSQSA-N. The full InChI is InChI=1S/C29H35NO2S.C28H35NOS.CH4/c1-3-5-10-20-30(19-6-4-2)26-15-13-25(14-16-27-17-18-28(22-31)33-27)29(21-26)32-23-24-11-8-7-9-12-24;1-3-5-10-20-29(19-6-4-2)26-17-15-25(16-18-27-14-11-21-31-27)28(22-26)30-23-24-12-8-7-9-13-24;/h7-9,11-18,21-22H,3-6,10,19-20,23H2,1-2H3;7-9,11-18,21-22H,3-6,10,19-20,23H2,1-2H3;1H4/b16-14+;;.
What are the key properties of 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane?
5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane has a molecular weight of 911.38 g/mol, XLogP of 17.04, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane is sourced from PubChem (CID 159259292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).