N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide

C43H66N6O2S2 — CID 129060500

IUPACN-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide
SMILESC=C(/C=C\NC)/C=C/C1(C)C=CC(N(C)CCCN(C)C(O)CSSCC(=O)N(C)CCCN(C)c2ccc(/C=C/C(/C=C\N(C)C)=C/C)cc2)=CC1
InChIInChI=1S/C43H66N6O2S2/c1-11-37(24-33-45(5)6)14-15-38-16-18-39(19-17-38)46(7)29-12-31-48(9)41(50)34-52-53-35-42(51)49(10)32-13-30-47(8)40-21-26-43(3,27-22-40)25-20-36(2)23-28-44-4/h11,14-26,28,33,42,44,51H,2,12-13,27,29-32,34-35H2,1,3-10H3/b15-14+,25-20+,28-23-,33-24-,37-11-
InChIKeyDZCUMBDJVWCRHG-VGPDOQKWSA-N
MW763.18 g/mol
LogP7.66
Rot. Bonds24

About N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide

N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide (PubChem CID 129060500) has the molecular formula C43H66N6O2S2 and a molecular weight of 763.18 g/mol. Its IUPAC name is N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide
PubChem CID129060500
Molecular FormulaC43H66N6O2S2
Molecular Weight763.18 g/mol
Exact Mass762.47
IUPAC NameN-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide
SMILESC=C(/C=C\NC)/C=C/C1(C)C=CC(N(C)CCCN(C)C(O)CSSCC(=O)N(C)CCCN(C)c2ccc(/C=C/C(/C=C\N(C)C)=C/C)cc2)=CC1
InChIInChI=1S/C43H66N6O2S2/c1-11-37(24-33-45(5)6)14-15-38-16-18-39(19-17-38)46(7)29-12-31-48(9)41(50)34-52-53-35-42(51)49(10)32-13-30-47(8)40-21-26-43(3,27-22-40)25-20-36(2)23-28-44-4/h11,14-26,28,33,42,44,51H,2,12-13,27,29-32,34-35H2,1,3-10H3/b15-14+,25-20+,28-23-,33-24-,37-11-
InChIKeyDZCUMBDJVWCRHG-VGPDOQKWSA-N
XLogP7.66
TPSA65.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.18
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide?
The IUPAC name of N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide (CID 129060500) is N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide?
The canonical SMILES for N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide is C=C(/C=C\NC)/C=C/C1(C)C=CC(N(C)CCCN(C)C(O)CSSCC(=O)N(C)CCCN(C)c2ccc(/C=C/C(/C=C\N(C)C)=C/C)cc2)=CC1.
What is the InChIKey of N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide?
The InChIKey is DZCUMBDJVWCRHG-VGPDOQKWSA-N. The full InChI is InChI=1S/C43H66N6O2S2/c1-11-37(24-33-45(5)6)14-15-38-16-18-39(19-17-38)46(7)29-12-31-48(9)41(50)34-52-53-35-42(51)49(10)32-13-30-47(8)40-21-26-43(3,27-22-40)25-20-36(2)23-28-44-4/h11,14-26,28,33,42,44,51H,2,12-13,27,29-32,34-35H2,1,3-10H3/b15-14+,25-20+,28-23-,33-24-,37-11-.
What are the key properties of N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide?
N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide has a molecular weight of 763.18 g/mol, XLogP of 7.66, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1E,3Z)-3-[(Z)-2-(dimethylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl]-2-[[2-hydroxy-2-[methyl-[3-[methyl-[4-methyl-4-[(1E,4Z)-5-(methylamino)-3-methylidenepenta-1,4-dienyl]cyclohexa-1,5-dien-1-yl]amino]propyl]amino]ethyl]disulfanyl]-N-methylacetamide is sourced from PubChem (CID 129060500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).