[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium

C25H36NO3+ — CID 10436866

IUPAC[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C25H36NO3/c1-19(2)26(5,20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,27H,15-18H2,1-5H3/q+1
InChIKeyCIFTXCZRWDDNPN-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.51
Rot. Bonds11

About [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium

[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium (PubChem CID 10436866) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
PubChem CID10436866
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C25H36NO3/c1-19(2)26(5,20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,27H,15-18H2,1-5H3/q+1
InChIKeyCIFTXCZRWDDNPN-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.51
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 [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
The IUPAC name of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium (CID 10436866) is [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
The canonical SMILES for [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium is CC(C)[N+](C)(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C.
What is the InChIKey of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
The InChIKey is CIFTXCZRWDDNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO3/c1-19(2)26(5,20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,27H,15-18H2,1-5H3/q+1.
What are the key properties of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium has a molecular weight of 398.57 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 10436866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).