methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium

C21H29N2O2S2+ — CID 143781431

IUPACmethyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
SMILESC/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCSC(=O)CCC(=O)S)cc1
InChIInChI=1S/C21H28N2O2S2/c1-4-17(13-14-22-2)5-6-18-7-9-19(10-8-18)23(3)15-16-27-21(25)12-11-20(24)26/h4-10,13-14,22H,11-12,15-16H2,1-3H3,(H,24,26)/p+1/b6-5+,14-13-,17-4-
InChIKeyQPABYJOEEVRBCO-SPTYLFBBSA-O
MW405.61 g/mol
LogP3.29
Rot. Bonds11

About methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium

methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium (PubChem CID 143781431) has the molecular formula C21H29N2O2S2+ and a molecular weight of 405.61 g/mol. Its IUPAC name is methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium.

Molecular Properties

Compound Namemethyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
PubChem CID143781431
Molecular FormulaC21H29N2O2S2+
Molecular Weight405.61 g/mol
Exact Mass405.17
IUPAC Namemethyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
SMILESC/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCSC(=O)CCC(=O)S)cc1
InChIInChI=1S/C21H28N2O2S2/c1-4-17(13-14-22-2)5-6-18-7-9-19(10-8-18)23(3)15-16-27-21(25)12-11-20(24)26/h4-10,13-14,22H,11-12,15-16H2,1-3H3,(H,24,26)/p+1/b6-5+,14-13-,17-4-
InChIKeyQPABYJOEEVRBCO-SPTYLFBBSA-O
XLogP3.29
TPSA53.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
CID 143546620
methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium
CID 163477655
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
S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate
CID 91166613
methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium
CID 143546375
4-[[4-[3-[4-[5-fluoro-3-[2-(methylamino)ethenyl]penta-1,3-dienyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
CID 149282721
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium
CID 143546683
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline
CID 143546677
N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
CID 123334730
9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid
CID 57206214

Frequently Asked Questions

What is the IUPAC name of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?
The IUPAC name of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium (CID 143781431) is methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium.
What is the SMILES notation for methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?
The canonical SMILES for methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium is C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCSC(=O)CCC(=O)S)cc1.
What is the InChIKey of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?
The InChIKey is QPABYJOEEVRBCO-SPTYLFBBSA-O. The full InChI is InChI=1S/C21H28N2O2S2/c1-4-17(13-14-22-2)5-6-18-7-9-19(10-8-18)23(3)15-16-27-21(25)12-11-20(24)26/h4-10,13-14,22H,11-12,15-16H2,1-3H3,(H,24,26)/p+1/b6-5+,14-13-,17-4-.
What are the key properties of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?
methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium has a molecular weight of 405.61 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[2-(4-oxo-4-sulfanylbutanoyl)sulfanylethyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium is sourced from PubChem (CID 143781431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).