[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide

C18H26BrNOS2 — CID 23643

IUPAC[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide
SMILESC[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1.[Br-]
InChIInChI=1S/C18H26NOS2.BrH/c1-19(2,3)15-10-8-14(9-11-15)18(20,16-6-4-12-21-16)17-7-5-13-22-17;/h4-7,12-15,20H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyKDBBCFRGLKZRQJ-UHFFFAOYSA-M
MW416.45 g/mol
LogP1.31
Rot. Bonds4

About [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide

[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide (PubChem CID 23643) has the molecular formula C18H26BrNOS2 and a molecular weight of 416.45 g/mol. Its IUPAC name is [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide
PubChem CID23643
Molecular FormulaC18H26BrNOS2
Molecular Weight416.45 g/mol
Exact Mass415.06
IUPAC Name[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide
SMILESC[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1.[Br-]
InChIInChI=1S/C18H26NOS2.BrH/c1-19(2,3)15-10-8-14(9-11-15)18(20,16-6-4-12-21-16)17-7-5-13-22-17;/h4-7,12-15,20H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyKDBBCFRGLKZRQJ-UHFFFAOYSA-M
XLogP1.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide?
The IUPAC name of [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide (CID 23643) is [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide.
What is the SMILES notation for [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide?
The canonical SMILES for [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide is C[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1.[Br-].
What is the InChIKey of [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide?
The InChIKey is KDBBCFRGLKZRQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26NOS2.BrH/c1-19(2,3)15-10-8-14(9-11-15)18(20,16-6-4-12-21-16)17-7-5-13-22-17;/h4-7,12-15,20H,8-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide?
[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide has a molecular weight of 416.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium bromide is sourced from PubChem (CID 23643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).