5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol

C27H38NO+ — CID 160858091

IUPAC5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol
SMILESCC(C)C(c1ccccc1)C(O)CC[N+]1(CC=Cc2ccccc2)CCCCC1
InChIInChI=1S/C27H38NO/c1-23(2)27(25-16-8-4-9-17-25)26(29)18-22-28(19-10-5-11-20-28)21-12-15-24-13-6-3-7-14-24/h3-4,6-9,12-17,23,26-27,29H,5,10-11,18-22H2,1-2H3/q+1
InChIKeyGDZGBZRFQISHPH-UHFFFAOYSA-N
MW392.61 g/mol
LogP5.89
Rot. Bonds9

About 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol

5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol (PubChem CID 160858091) has the molecular formula C27H38NO+ and a molecular weight of 392.61 g/mol. Its IUPAC name is 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol.

Molecular Properties

Compound Name5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol
PubChem CID160858091
Molecular FormulaC27H38NO+
Molecular Weight392.61 g/mol
Exact Mass392.29
IUPAC Name5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol
SMILESCC(C)C(c1ccccc1)C(O)CC[N+]1(CC=Cc2ccccc2)CCCCC1
InChIInChI=1S/C27H38NO/c1-23(2)27(25-16-8-4-9-17-25)26(29)18-22-28(19-10-5-11-20-28)21-12-15-24-13-6-3-7-14-24/h3-4,6-9,12-17,23,26-27,29H,5,10-11,18-22H2,1-2H3/q+1
InChIKeyGDZGBZRFQISHPH-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.89
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-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
CID 10619
[(E,2R)-5-phenylpent-4-en-2-yl]benzene
CID 102293607
(Z)-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-en-1-amine
CID 15311491
(E)-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-en-1-amine
CID 7202013
1-(3-phenylprop-2-enoxy)propan-2-ol
CID 70377991
[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526
(Z)-4-phenylpent-2-en-1-ol
CID 10725679
4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium
CID 129318758
3-(1-oxidopiperidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 134967937
1-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]ethanol
CID 6198651
trihydroxy(3-phenylprop-2-enyl)phosphanium
CID 70142410

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol?
The IUPAC name of 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol (CID 160858091) is 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol.
What is the SMILES notation for 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol?
The canonical SMILES for 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol is CC(C)C(c1ccccc1)C(O)CC[N+]1(CC=Cc2ccccc2)CCCCC1.
What is the InChIKey of 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol?
The InChIKey is GDZGBZRFQISHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NO/c1-23(2)27(25-16-8-4-9-17-25)26(29)18-22-28(19-10-5-11-20-28)21-12-15-24-13-6-3-7-14-24/h3-4,6-9,12-17,23,26-27,29H,5,10-11,18-22H2,1-2H3/q+1.
What are the key properties of 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol?
5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol has a molecular weight of 392.61 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenyl-1-[1-(3-phenylprop-2-enyl)piperidin-1-ium-1-yl]hexan-3-ol is sourced from PubChem (CID 160858091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).