2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide

C18H27BrN2O3S — CID 158245108

IUPAC2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide
SMILESCc1csc(C(N)=CC2(CCO)C=CC(CCO)=CC2)[n+]1CCO.[Br-]
InChIInChI=1S/C18H27N2O3S.BrH/c1-14-13-24-17(20(14)8-11-23)16(19)12-18(7-10-22)5-2-15(3-6-18)4-9-21;/h2-3,5,12-13,21-23H,4,6-11,19H2,1H3;1H/q+1;/p-1
InChIKeyGGADWLHJSQJHJH-UHFFFAOYSA-M
MW431.40 g/mol
LogP-1.72
Rot. Bonds8

About 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide

2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide (PubChem CID 158245108) has the molecular formula C18H27BrN2O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide
PubChem CID158245108
Molecular FormulaC18H27BrN2O3S
Molecular Weight431.40 g/mol
Exact Mass430.09
IUPAC Name2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide
SMILESCc1csc(C(N)=CC2(CCO)C=CC(CCO)=CC2)[n+]1CCO.[Br-]
InChIInChI=1S/C18H27N2O3S.BrH/c1-14-13-24-17(20(14)8-11-23)16(19)12-18(7-10-22)5-2-15(3-6-18)4-9-21;/h2-3,5,12-13,21-23H,4,6-11,19H2,1H3;1H/q+1;/p-1
InChIKeyGGADWLHJSQJHJH-UHFFFAOYSA-M
XLogP-1.72
TPSA90.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide?
The IUPAC name of 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide (CID 158245108) is 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide.
What is the SMILES notation for 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide?
The canonical SMILES for 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide is Cc1csc(C(N)=CC2(CCO)C=CC(CCO)=CC2)[n+]1CCO.[Br-].
What is the InChIKey of 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide?
The InChIKey is GGADWLHJSQJHJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N2O3S.BrH/c1-14-13-24-17(20(14)8-11-23)16(19)12-18(7-10-22)5-2-15(3-6-18)4-9-21;/h2-3,5,12-13,21-23H,4,6-11,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide?
2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide has a molecular weight of 431.40 g/mol, XLogP of -1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-2-[3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-4-(2-hydroxyethyl)cyclohexa-1,5-dien-1-yl]ethanol bromide is sourced from PubChem (CID 158245108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).