4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C21H24ClNOS2 — CID 110181817

IUPAC4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC=C(c1ccsc1)c1ccsc1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C21H23NOS2.ClH/c1-16(21(23)17-6-3-2-4-7-17)22-11-5-8-20(18-9-12-24-14-18)19-10-13-25-15-19;/h2-4,6-10,12-16,21-23H,5,11H2,1H3;1H
InChIKeyVTQHRQLYCJZFCE-UHFFFAOYSA-N
MW406.02 g/mol
LogP1.32
Rot. Bonds8

About 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110181817) has the molecular formula C21H24ClNOS2 and a molecular weight of 406.02 g/mol. Its IUPAC name is 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110181817
Molecular FormulaC21H24ClNOS2
Molecular Weight406.02 g/mol
Exact Mass405.10
IUPAC Name4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC=C(c1ccsc1)c1ccsc1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C21H23NOS2.ClH/c1-16(21(23)17-6-3-2-4-7-17)22-11-5-8-20(18-9-12-24-14-18)19-10-13-25-15-19;/h2-4,6-10,12-16,21-23H,5,11H2,1H3;1H
InChIKeyVTQHRQLYCJZFCE-UHFFFAOYSA-N
XLogP1.32
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.02
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride
CID 110177919
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol
CID 12864504
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
(E)-5-(4-propan-2-ylphenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 70276452
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
[3-hydroxy-3-(4-methoxyphenyl)propyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174260
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 7331312
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-propylazanium chloride
CID 110184055
2-[[(Z)-3-cyclohexyl-3-thiophen-3-ylprop-2-enyl]amino]-1-phenylpropan-1-ol
CID 110181698

Frequently Asked Questions

What is the IUPAC name of 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110181817) is 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCC=C(c1ccsc1)c1ccsc1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is VTQHRQLYCJZFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS2.ClH/c1-16(21(23)17-6-3-2-4-7-17)22-11-5-8-20(18-9-12-24-14-18)19-10-13-25-15-19;/h2-4,6-10,12-16,21-23H,5,11H2,1H3;1H.
What are the key properties of 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 406.02 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110181817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).