buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane

C54H86N3O4S+ — CID 143968287

IUPACbuta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane
SMILESC=CC=C.CC.CCCCCCCCCCCCCCCCCCC(C/C=C/C(C#N)=C/C=C(/NCCC(=O)O)SCC)(c1cc(C=O)ccc1[NH2+]CCC=O)C1C=CCCC1
InChIInChI=1S/C48H73N3O4S.C4H6.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-48(43-26-20-19-21-27-43,44-38-42(40-53)28-30-45(44)50-35-24-37-52)34-23-25-41(39-49)29-31-46(56-4-2)51-36-32-47(54)55;1-3-4-2;1-2/h20,23,25-26,28-31,37-38,40,43,50-51H,3-19,21-22,24,27,32-36H2,1-2H3,(H,54,55);3-4H,1-2H2;1-2H3/p+1/b25-23+,41-29-,46-31-;;
InChIKeyINXHFMUWCUDLCQ-STAXDUSKSA-O
MW873.37 g/mol
LogP13.97
Rot. Bonds35

About buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane

buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane (PubChem CID 143968287) has the molecular formula C54H86N3O4S+ and a molecular weight of 873.37 g/mol. Its IUPAC name is buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane
PubChem CID143968287
Molecular FormulaC54H86N3O4S+
Molecular Weight873.37 g/mol
Exact Mass872.63
IUPAC Namebuta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane
SMILESC=CC=C.CC.CCCCCCCCCCCCCCCCCCC(C/C=C/C(C#N)=C/C=C(/NCCC(=O)O)SCC)(c1cc(C=O)ccc1[NH2+]CCC=O)C1C=CCCC1
InChIInChI=1S/C48H73N3O4S.C4H6.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-48(43-26-20-19-21-27-43,44-38-42(40-53)28-30-45(44)50-35-24-37-52)34-23-25-41(39-49)29-31-46(56-4-2)51-36-32-47(54)55;1-3-4-2;1-2/h20,23,25-26,28-31,37-38,40,43,50-51H,3-19,21-22,24,27,32-36H2,1-2H3,(H,54,55);3-4H,1-2H2;1-2H3/p+1/b25-23+,41-29-,46-31-;;
InChIKeyINXHFMUWCUDLCQ-STAXDUSKSA-O
XLogP13.97
TPSA123.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.37
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane with MolForge

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Related Compounds

3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid
CID 143968327
heptanal;undec-10-enoic acid
CID 118865645
2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid
CID 22637318
ethane;octylcyclopentane;6-oxohexanoic acid
CID 142072660
4-octadec-9-enoylbenzaldehyde
CID 173082747
3-(cyclohex-2-en-1-ylamino)propanoic acid
CID 114620369
4-nonanoylbenzaldehyde
CID 59691825
3-(docosanoylamino)propanoic acid
CID 45357432
dec-1-ene;dec-9-enoic acid
CID 87497067
3-(tetradecanoylamino)propanoic acid
CID 3662949
cyclohexene;bis(nonanoic acid)
CID 159857878
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane?
The IUPAC name of buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane (CID 143968287) is buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane.
What is the SMILES notation for buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane?
The canonical SMILES for buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane is C=CC=C.CC.CCCCCCCCCCCCCCCCCCC(C/C=C/C(C#N)=C/C=C(/NCCC(=O)O)SCC)(c1cc(C=O)ccc1[NH2+]CCC=O)C1C=CCCC1.
What is the InChIKey of buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane?
The InChIKey is INXHFMUWCUDLCQ-STAXDUSKSA-O. The full InChI is InChI=1S/C48H73N3O4S.C4H6.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-48(43-26-20-19-21-27-43,44-38-42(40-53)28-30-45(44)50-35-24-37-52)34-23-25-41(39-49)29-31-46(56-4-2)51-36-32-47(54)55;1-3-4-2;1-2/h20,23,25-26,28-31,37-38,40,43,50-51H,3-19,21-22,24,27,32-36H2,1-2H3,(H,54,55);3-4H,1-2H2;1-2H3/p+1/b25-23+,41-29-,46-31-;;.
What are the key properties of buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane?
buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane has a molecular weight of 873.37 g/mol, XLogP of 13.97, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane is sourced from PubChem (CID 143968287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).