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

C25H36BrNO — CID 159864914

IUPAC1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide
SMILESCC(C)C(c1ccccc1)C(O)CC[N+]1(Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C25H36NO.BrH/c1-21(2)25(23-14-8-4-9-15-23)24(27)16-19-26(17-10-5-11-18-26)20-22-12-6-3-7-13-22;/h3-4,6-9,12-15,21,24-25,27H,5,10-11,16-20H2,1-2H3;1H/q+1;/p-1
InChIKeyNRPOFIKGBDVKHT-UHFFFAOYSA-M
MW446.47 g/mol
LogP2.38
Rot. Bonds8

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

1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide (PubChem CID 159864914) has the molecular formula C25H36BrNO and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide
PubChem CID159864914
Molecular FormulaC25H36BrNO
Molecular Weight446.47 g/mol
Exact Mass445.20
IUPAC Name1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide
SMILESCC(C)C(c1ccccc1)C(O)CC[N+]1(Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C25H36NO.BrH/c1-21(2)25(23-14-8-4-9-15-23)24(27)16-19-26(17-10-5-11-18-26)20-22-12-6-3-7-13-22;/h3-4,6-9,12-15,21,24-25,27H,5,10-11,16-20H2,1-2H3;1H/q+1;/p-1
InChIKeyNRPOFIKGBDVKHT-UHFFFAOYSA-M
XLogP2.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.38
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

5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
CID 10619
5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol
CID 160858091
1-benzyl-1-[[(2R,4R)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 42563611
1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 1384745
methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
CID 22415986
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
3-(1-oxidopiperidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 134967937
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide
CID 11429958

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide (CID 159864914) is 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide is CC(C)C(c1ccccc1)C(O)CC[N+]1(Cc2ccccc2)CCCCC1.[Br-].
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide?
The InChIKey is NRPOFIKGBDVKHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36NO.BrH/c1-21(2)25(23-14-8-4-9-15-23)24(27)16-19-26(17-10-5-11-18-26)20-22-12-6-3-7-13-22;/h3-4,6-9,12-15,21,24-25,27H,5,10-11,16-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide?
1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide has a molecular weight of 446.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide is sourced from PubChem (CID 159864914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).