N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline

C38H51N4S2+ — CID 90435806

IUPACN-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline
SMILESC/C=C(\C=C/NC)C(/C)=C/c1ccc(N(CC)CCSSCCN(CC)c2ccc(/C=C(\C)c3cc[n+](C)cc3)cc2)cc1
InChIInChI=1S/C38H51N4S2/c1-8-35(19-22-39-6)31(4)29-33-11-15-37(16-12-33)41(9-2)25-27-43-44-28-26-42(10-3)38-17-13-34(14-18-38)30-32(5)36-20-23-40(7)24-21-36/h8,11-24,29-30,39H,9-10,25-28H2,1-7H3/q+1/b22-19-,31-29+,35-8+
InChIKeyQIHNDVWLYUHLIL-GXUSBZCESA-N
MW627.99 g/mol
LogP8.89
Rot. Bonds17

About N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline

N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline (PubChem CID 90435806) has the molecular formula C38H51N4S2+ and a molecular weight of 627.99 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline
PubChem CID90435806
Molecular FormulaC38H51N4S2+
Molecular Weight627.99 g/mol
Exact Mass627.35
IUPAC NameN-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline
SMILESC/C=C(\C=C/NC)C(/C)=C/c1ccc(N(CC)CCSSCCN(CC)c2ccc(/C=C(\C)c3cc[n+](C)cc3)cc2)cc1
InChIInChI=1S/C38H51N4S2/c1-8-35(19-22-39-6)31(4)29-33-11-15-37(16-12-33)41(9-2)25-27-43-44-28-26-42(10-3)38-17-13-34(14-18-38)30-32(5)36-20-23-40(7)24-21-36/h8,11-24,29-30,39H,9-10,25-28H2,1-7H3/q+1/b22-19-,31-29+,35-8+
InChIKeyQIHNDVWLYUHLIL-GXUSBZCESA-N
XLogP8.89
TPSA22.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.99
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline?
The IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline (CID 90435806) is N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline.
What is the SMILES notation for N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline?
The canonical SMILES for N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline is C/C=C(\C=C/NC)C(/C)=C/c1ccc(N(CC)CCSSCCN(CC)c2ccc(/C=C(\C)c3cc[n+](C)cc3)cc2)cc1.
What is the InChIKey of N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline?
The InChIKey is QIHNDVWLYUHLIL-GXUSBZCESA-N. The full InChI is InChI=1S/C38H51N4S2/c1-8-35(19-22-39-6)31(4)29-33-11-15-37(16-12-33)41(9-2)25-27-43-44-28-26-42(10-3)38-17-13-34(14-18-38)30-32(5)36-20-23-40(7)24-21-36/h8,11-24,29-30,39H,9-10,25-28H2,1-7H3/q+1/b22-19-,31-29+,35-8+.
What are the key properties of N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline?
N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline has a molecular weight of 627.99 g/mol, XLogP of 8.89, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-[N-ethyl-4-[(1E,3E)-2-methyl-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)prop-1-enyl]aniline is sourced from PubChem (CID 90435806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).