2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C50H71N6O6S2+ — CID 89191657

IUPAC2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESC=CC(/C=C/c1ccc(N(C(O)CCC)C(O)CCC)cc1)=C\C=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N(C(O)CCC)C(O)CCC)cc2)cc1
InChIInChI=1S/C50H70N6O6S2/c1-6-11-47(59)55(48(60)12-7-2)43-23-19-40(20-24-43)16-15-39(10-5)27-30-51-37-45(57)52-31-35-63-64-36-32-53-46(58)38-54-33-28-42(29-34-54)18-17-41-21-25-44(26-22-41)56(49(61)13-8-3)50(62)14-9-4/h10,15-30,33-34,47-50,59-62H,5-9,11-14,31-32,35-38H2,1-4H3,(H-,52,53,57,58)/p+1/b16-15+,39-27+,51-30+
InChIKeyJLZIUEYFSAARFM-YPSAKGDESA-O
MW916.29 g/mol
LogP7.74
Rot. Bonds31

About 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 89191657) has the molecular formula C50H71N6O6S2+ and a molecular weight of 916.29 g/mol. Its IUPAC name is 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID89191657
Molecular FormulaC50H71N6O6S2+
Molecular Weight916.29 g/mol
Exact Mass915.49
IUPAC Name2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESC=CC(/C=C/c1ccc(N(C(O)CCC)C(O)CCC)cc1)=C\C=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N(C(O)CCC)C(O)CCC)cc2)cc1
InChIInChI=1S/C50H70N6O6S2/c1-6-11-47(59)55(48(60)12-7-2)43-23-19-40(20-24-43)16-15-39(10-5)27-30-51-37-45(57)52-31-35-63-64-36-32-53-46(58)38-54-33-28-42(29-34-54)18-17-41-21-25-44(26-22-41)56(49(61)13-8-3)50(62)14-9-4/h10,15-30,33-34,47-50,59-62H,5-9,11-14,31-32,35-38H2,1-4H3,(H-,52,53,57,58)/p+1/b16-15+,39-27+,51-30+
InChIKeyJLZIUEYFSAARFM-YPSAKGDESA-O
XLogP7.74
TPSA161.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500916.29
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 89191657) is 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is C=CC(/C=C/c1ccc(N(C(O)CCC)C(O)CCC)cc1)=C\C=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N(C(O)CCC)C(O)CCC)cc2)cc1.
What is the InChIKey of 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is JLZIUEYFSAARFM-YPSAKGDESA-O. The full InChI is InChI=1S/C50H70N6O6S2/c1-6-11-47(59)55(48(60)12-7-2)43-23-19-40(20-24-43)16-15-39(10-5)27-30-51-37-45(57)52-31-35-63-64-36-32-53-46(58)38-54-33-28-42(29-34-54)18-17-41-21-25-44(26-22-41)56(49(61)13-8-3)50(62)14-9-4/h10,15-30,33-34,47-50,59-62H,5-9,11-14,31-32,35-38H2,1-4H3,(H-,52,53,57,58)/p+1/b16-15+,39-27+,51-30+.
What are the key properties of 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 916.29 g/mol, XLogP of 7.74, 31 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 89191657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).