5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide

C19H32BrNO — CID 10619

IUPAC5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
SMILESCC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C19H32NO.BrH/c1-16(2)19(17-10-6-4-7-11-17)18(21)12-15-20(3)13-8-5-9-14-20;/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3;1H/q+1;/p-1
InChIKeyCALMOSBYAPVNLT-UHFFFAOYSA-M
MW370.38 g/mol
LogP0.81
Rot. Bonds6

About 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide

5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide (PubChem CID 10619) has the molecular formula C19H32BrNO and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide.

Molecular Properties

Compound Name5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
PubChem CID10619
Molecular FormulaC19H32BrNO
Molecular Weight370.38 g/mol
Exact Mass369.17
IUPAC Name5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
SMILESCC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C19H32NO.BrH/c1-16(2)19(17-10-6-4-7-11-17)18(21)12-15-20(3)13-8-5-9-14-20;/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3;1H/q+1;/p-1
InChIKeyCALMOSBYAPVNLT-UHFFFAOYSA-M
XLogP0.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide
CID 159864914
5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol
CID 160858091
1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
CID 3031608
chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene
CID 91222815
1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide
CID 3025137
3-(1-oxidopiperidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 134967937
1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium
CID 87810945
hydroxy-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-diphenylsilane
CID 12518949
1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide
CID 157213968
4-ethyl-3-phenylhexan-2-ol
CID 135184809
(3-methyl-1,1-diphenylbutan-2-yl)benzene
CID 91598963
[3-(1-methylpiperidin-1-ium-1-yl)propyl-diphenylgermyl]methanol
CID 10414518

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide?
The IUPAC name of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide (CID 10619) is 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide.
What is the SMILES notation for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide?
The canonical SMILES for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide is CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-].
What is the InChIKey of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide?
The InChIKey is CALMOSBYAPVNLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32NO.BrH/c1-16(2)19(17-10-6-4-7-11-17)18(21)12-15-20(3)13-8-5-9-14-20;/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide?
5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide has a molecular weight of 370.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide is sourced from PubChem (CID 10619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).