3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide

C29H29IN2S — CID 3050424

IUPAC3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
SMILESCC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1C=Cc1ccc(N2CCCC2)cc1.[I-]
InChIInChI=1S/C29H29N2S.HI/c1-2-31-28(26-15-13-25(14-16-26)24-8-4-3-5-9-24)22-32-29(31)19-12-23-10-17-27(18-11-23)30-20-6-7-21-30;/h3-5,8-19,22H,2,6-7,20-21H2,1H3;1H/q+1;/p-1
InChIKeyPHLNJRSJIHEEGV-UHFFFAOYSA-M
MW564.54 g/mol
LogP4.16
Rot. Bonds6

About 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide

3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide (PubChem CID 3050424) has the molecular formula C29H29IN2S and a molecular weight of 564.54 g/mol. Its IUPAC name is 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
PubChem CID3050424
Molecular FormulaC29H29IN2S
Molecular Weight564.54 g/mol
Exact Mass564.11
IUPAC Name3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
SMILESCC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1C=Cc1ccc(N2CCCC2)cc1.[I-]
InChIInChI=1S/C29H29N2S.HI/c1-2-31-28(26-15-13-25(14-16-26)24-8-4-3-5-9-24)22-32-29(31)19-12-23-10-17-27(18-11-23)30-20-6-7-21-30;/h3-5,8-19,22H,2,6-7,20-21H2,1H3;1H/q+1;/p-1
InChIKeyPHLNJRSJIHEEGV-UHFFFAOYSA-M
XLogP4.16
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
CID 10813553
1-(4-phenylphenyl)aziridine
CID 152682568
2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
CID 10575053
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
ethoxyethane;1-phenylpiperidine
CID 174883082
4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
CID 58130886
N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 175014113

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide (CID 3050424) is 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide is CC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1C=Cc1ccc(N2CCCC2)cc1.[I-].
What is the InChIKey of 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide?
The InChIKey is PHLNJRSJIHEEGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N2S.HI/c1-2-31-28(26-15-13-25(14-16-26)24-8-4-3-5-9-24)22-32-29(31)19-12-23-10-17-27(18-11-23)30-20-6-7-21-30;/h3-5,8-19,22H,2,6-7,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide?
3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide has a molecular weight of 564.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 3050424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).