4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

C46H53N4S2+ — CID 163462574

IUPAC4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
SMILESCC=C(C=C(C)NCc1ccccc1)CCc1ccc(NCCSSCCNc2ccc(C=Cc3cc[n+](Cc4ccccc4)c(C)c3)cc2)cc1
InChIInChI=1S/C46H52N4S2/c1-4-39(33-37(2)49-35-43-11-7-5-8-12-43)15-16-40-19-23-45(24-20-40)47-28-31-51-52-32-29-48-46-25-21-41(22-26-46)17-18-42-27-30-50(38(3)34-42)36-44-13-9-6-10-14-44/h4-14,17-27,30,33-34,47,49H,15-16,28-29,31-32,35-36H2,1-3H3/p+1
InChIKeyBPWCHGHSMUEXSZ-UHFFFAOYSA-O
MW726.09 g/mol
LogP10.98
Rot. Bonds20

About 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (PubChem CID 163462574) has the molecular formula C46H53N4S2+ and a molecular weight of 726.09 g/mol. Its IUPAC name is 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
PubChem CID163462574
Molecular FormulaC46H53N4S2+
Molecular Weight726.09 g/mol
Exact Mass725.37
IUPAC Name4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
SMILESCC=C(C=C(C)NCc1ccccc1)CCc1ccc(NCCSSCCNc2ccc(C=Cc3cc[n+](Cc4ccccc4)c(C)c3)cc2)cc1
InChIInChI=1S/C46H52N4S2/c1-4-39(33-37(2)49-35-43-11-7-5-8-12-43)15-16-40-19-23-45(24-20-40)47-28-31-51-52-32-29-48-46-25-21-41(22-26-46)17-18-42-27-30-50(38(3)34-42)36-44-13-9-6-10-14-44/h4-14,17-27,30,33-34,47,49H,15-16,28-29,31-32,35-36H2,1-3H3/p+1
InChIKeyBPWCHGHSMUEXSZ-UHFFFAOYSA-O
XLogP10.98
TPSA39.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.09
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[4-[2-[4-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]ethyl]hexa-2,4-dien-2-yl]azanium
CID 163462573
N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline
CID 143546677
4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 143546597
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 157334951
4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595629
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
4-[2-(diethylamino)ethyl]-N-(3-phenylpropyl)aniline
CID 83963050
N-[2-(4-ethylphenyl)ethyl]-N'-[4-[(E)-2-phenylethenyl]phenyl]pentanediamide
CID 130369826
N-benzyl-3-(4-methylanilino)propanamide
CID 109018805
(2Z,4E)-N-benzyl-5-methyl-2-(methylideneamino)-7-phenylhepta-2,4-dien-4-amine
CID 142848674
N-[3-(4-propylphenyl)propyl]aniline
CID 90752574

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The IUPAC name of 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (CID 163462574) is 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.
What is the SMILES notation for 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The canonical SMILES for 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is CC=C(C=C(C)NCc1ccccc1)CCc1ccc(NCCSSCCNc2ccc(C=Cc3cc[n+](Cc4ccccc4)c(C)c3)cc2)cc1.
What is the InChIKey of 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The InChIKey is BPWCHGHSMUEXSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52N4S2/c1-4-39(33-37(2)49-35-43-11-7-5-8-12-43)15-16-40-19-23-45(24-20-40)47-28-31-51-52-32-29-48-46-25-21-41(22-26-46)17-18-42-27-30-50(38(3)34-42)36-44-13-9-6-10-14-44/h4-14,17-27,30,33-34,47,49H,15-16,28-29,31-32,35-36H2,1-3H3/p+1.
What are the key properties of 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline has a molecular weight of 726.09 g/mol, XLogP of 10.98, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 163462574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).