4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde

C21H30N5OS2+ — CID 143781393

IUPAC4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde
SMILESC=CN(/C=C\NCCCNc1ccc(C=O)cc1)CCSSc1n(C)cc[n+]1C
InChIInChI=1S/C21H29N5OS2/c1-4-26(16-17-28-29-21-24(2)14-15-25(21)3)13-12-22-10-5-11-23-20-8-6-19(18-27)7-9-20/h4,6-9,12-15,18,22H,1,5,10-11,16-17H2,2-3H3/p+1/b13-12-
InChIKeyDCOJLPKWTDUDLB-SEYXRHQNSA-O
MW432.64 g/mol
LogP3.41
Rot. Bonds14

About 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde

4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde (PubChem CID 143781393) has the molecular formula C21H30N5OS2+ and a molecular weight of 432.64 g/mol. Its IUPAC name is 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde.

Molecular Properties

Compound Name4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde
PubChem CID143781393
Molecular FormulaC21H30N5OS2+
Molecular Weight432.64 g/mol
Exact Mass432.19
IUPAC Name4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde
SMILESC=CN(/C=C\NCCCNc1ccc(C=O)cc1)CCSSc1n(C)cc[n+]1C
InChIInChI=1S/C21H29N5OS2/c1-4-26(16-17-28-29-21-24(2)14-15-25(21)3)13-12-22-10-5-11-23-20-8-6-19(18-27)7-9-20/h4,6-9,12-15,18,22H,1,5,10-11,16-17H2,2-3H3/p+1/b13-12-
InChIKeyDCOJLPKWTDUDLB-SEYXRHQNSA-O
XLogP3.41
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium
CID 143781392
2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123401851
4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde
CID 88916507
1,3-dimethyl-2-prop-2-enylsulfanylimidazol-1-ium bromide
CID 117061280
4-(nonadecylamino)benzaldehyde
CID 20556317
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
4-(prop-2-enylamino)benzaldehyde
CID 13020046
[[[4-[3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propylamino]phenyl]diazenyl]-(methylamino)methylidene]-ethenyl-methylazanium
CID 142193063
N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline
CID 89323987
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
ethyl 6-(4-formylanilino)hexanoate
CID 22448233
methyl 3-(4-formylanilino)propanoate
CID 21163305

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde?
The IUPAC name of 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde (CID 143781393) is 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde.
What is the SMILES notation for 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde?
The canonical SMILES for 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde is C=CN(/C=C\NCCCNc1ccc(C=O)cc1)CCSSc1n(C)cc[n+]1C.
What is the InChIKey of 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde?
The InChIKey is DCOJLPKWTDUDLB-SEYXRHQNSA-O. The full InChI is InChI=1S/C21H29N5OS2/c1-4-26(16-17-28-29-21-24(2)14-15-25(21)3)13-12-22-10-5-11-23-20-8-6-19(18-27)7-9-20/h4,6-9,12-15,18,22H,1,5,10-11,16-17H2,2-3H3/p+1/b13-12-.
What are the key properties of 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde?
4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde has a molecular weight of 432.64 g/mol, XLogP of 3.41, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]amino]propylamino]benzaldehyde is sourced from PubChem (CID 143781393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).