N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide

C46H65N6O2S2+ — CID 90435800

IUPACN-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide
SMILESC/C=C(\C=C/NC)/C=C/c1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2)cc1
InChIInChI=1S/C46H65N6O2S2/c1-8-39(27-30-47-2)15-16-40-19-23-43(24-20-40)49(4)31-11-33-51(6)45(53)13-9-37-55-56-38-10-14-46(54)52(7)34-12-32-50(5)44-25-21-41(22-26-44)17-18-42-28-35-48(3)36-29-42/h8,15-30,35-36,47H,9-14,31-34,37-38H2,1-7H3/q+1/b16-15+,30-27-,39-8-
InChIKeyFQRKCVRKXQDOFM-OYESHUPZSA-N
MW798.20 g/mol
LogP8.59
Rot. Bonds25

About N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide

N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide (PubChem CID 90435800) has the molecular formula C46H65N6O2S2+ and a molecular weight of 798.20 g/mol. Its IUPAC name is N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide
PubChem CID90435800
Molecular FormulaC46H65N6O2S2+
Molecular Weight798.20 g/mol
Exact Mass797.46
IUPAC NameN-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide
SMILESC/C=C(\C=C/NC)/C=C/c1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2)cc1
InChIInChI=1S/C46H65N6O2S2/c1-8-39(27-30-47-2)15-16-40-19-23-43(24-20-40)49(4)31-11-33-51(6)45(53)13-9-37-55-56-38-10-14-46(54)52(7)34-12-32-50(5)44-25-21-41(22-26-44)17-18-42-28-35-48(3)36-29-42/h8,15-30,35-36,47H,9-14,31-34,37-38H2,1-7H3/q+1/b16-15+,30-27-,39-8-
InChIKeyFQRKCVRKXQDOFM-OYESHUPZSA-N
XLogP8.59
TPSA63.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.20
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide?
The IUPAC name of N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide (CID 90435800) is N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide.
What is the SMILES notation for N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide?
The canonical SMILES for N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide is C/C=C(\C=C/NC)/C=C/c1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2)cc1.
What is the InChIKey of N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide?
The InChIKey is FQRKCVRKXQDOFM-OYESHUPZSA-N. The full InChI is InChI=1S/C46H65N6O2S2/c1-8-39(27-30-47-2)15-16-40-19-23-43(24-20-40)49(4)31-11-33-51(6)45(53)13-9-37-55-56-38-10-14-46(54)52(7)34-12-32-50(5)44-25-21-41(22-26-44)17-18-42-28-35-48(3)36-29-42/h8,15-30,35-36,47H,9-14,31-34,37-38H2,1-7H3/q+1/b16-15+,30-27-,39-8-.
What are the key properties of N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide?
N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide has a molecular weight of 798.20 g/mol, XLogP of 8.59, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide is sourced from PubChem (CID 90435800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).