ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide

C28H45IN2O2S2 — CID 88728589

IUPACethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide
SMILESCCCCCCCN1C(C)=CSC1=CC=Cc1sc(C(=O)OCC)c(C)[n+]1CCCCCCC.[I-]
InChIInChI=1S/C28H45N2O2S2.HI/c1-6-9-11-13-15-20-29-23(4)22-33-25(29)18-17-19-26-30(21-16-14-12-10-7-2)24(5)27(34-26)28(31)32-8-3;/h17-19,22H,6-16,20-21H2,1-5H3;1H/q+1;/p-1
InChIKeyFHXKGRPMQZRYSG-UHFFFAOYSA-M
MW632.72 g/mol
LogP5.23
Rot. Bonds16

About ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide

ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide (PubChem CID 88728589) has the molecular formula C28H45IN2O2S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide.

Molecular Properties

Compound Nameethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide
PubChem CID88728589
Molecular FormulaC28H45IN2O2S2
Molecular Weight632.72 g/mol
Exact Mass632.20
IUPAC Nameethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide
SMILESCCCCCCCN1C(C)=CSC1=CC=Cc1sc(C(=O)OCC)c(C)[n+]1CCCCCCC.[I-]
InChIInChI=1S/C28H45N2O2S2.HI/c1-6-9-11-13-15-20-29-23(4)22-33-25(29)18-17-19-26-30(21-16-14-12-10-7-2)24(5)27(34-26)28(31)32-8-3;/h17-19,22H,6-16,20-21H2,1-5H3;1H/q+1;/p-1
InChIKeyFHXKGRPMQZRYSG-UHFFFAOYSA-M
XLogP5.23
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 76662111
3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole
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2-[3,5-bis(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-heptyl-4-methyl-1,3-thiazole
CID 4859
2-[3,5-bis(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)penta-2,4-dienylidene]-4-methyl-3-octyl-1,3-thiazole
CID 75233154
4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium
CID 46868895
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(2,4-dimethoxyphenyl)ethanone
CID 69324150
ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
CID 71335436
triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium dinitrate
CID 23104963
(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide
CID 146050782
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
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CID 69321127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide?
The IUPAC name of ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide (CID 88728589) is ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide.
What is the SMILES notation for ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide?
The canonical SMILES for ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide is CCCCCCCN1C(C)=CSC1=CC=Cc1sc(C(=O)OCC)c(C)[n+]1CCCCCCC.[I-].
What is the InChIKey of ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide?
The InChIKey is FHXKGRPMQZRYSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H45N2O2S2.HI/c1-6-9-11-13-15-20-29-23(4)22-33-25(29)18-17-19-26-30(21-16-14-12-10-7-2)24(5)27(34-26)28(31)32-8-3;/h17-19,22H,6-16,20-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide?
ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide has a molecular weight of 632.72 g/mol, XLogP of 5.23, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide is sourced from PubChem (CID 88728589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).