[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium

C30H46NO+ — CID 98566153

IUPAC[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium
SMILESCCCCCCCCCC[C@@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C30H46NO/c1-4-5-6-7-8-9-10-15-24-29(30(32)28-22-16-12-17-23-28)26-31(2,3)25-18-21-27-19-13-11-14-20-27/h11-14,16-23,29-30,32H,4-10,15,24-26H2,1-3H3/q+1/b21-18+/t29-,30+/m0/s1
InChIKeyCREBIZUUDAOAQZ-JHKYLABNSA-N
MW436.70 g/mol
LogP7.66
Rot. Bonds16

About [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium

[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium (PubChem CID 98566153) has the molecular formula C30H46NO+ and a molecular weight of 436.70 g/mol. Its IUPAC name is [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium.

Molecular Properties

Compound Name[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium
PubChem CID98566153
Molecular FormulaC30H46NO+
Molecular Weight436.70 g/mol
Exact Mass436.36
IUPAC Name[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium
SMILESCCCCCCCCCC[C@@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C30H46NO/c1-4-5-6-7-8-9-10-15-24-29(30(32)28-22-16-12-17-23-28)26-31(2,3)25-18-21-27-19-13-11-14-20-27/h11-14,16-23,29-30,32H,4-10,15,24-26H2,1-3H3/q+1/b21-18+/t29-,30+/m0/s1
InChIKeyCREBIZUUDAOAQZ-JHKYLABNSA-N
XLogP7.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
CID 70003563
1-phenyl-2-propylpentan-1-ol
CID 82987900
(1R)-1-phenyloctan-1-ol
CID 12794259
(1R,2R)-2-(aminomethyl)-1-phenylhexan-1-ol
CID 10774706
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
[(E)-octadec-1-enyl]benzene
CID 22722345
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
6-bromododec-1-enylbenzene
CID 158445223
6-chlorododec-1-enylbenzene
CID 150262306
1-phenylheptadec-1-en-6-amine;hydrochloride
CID 173236417
2-hydroxyethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 57155174

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium?
The IUPAC name of [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium (CID 98566153) is [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium.
What is the SMILES notation for [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium?
The canonical SMILES for [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium is CCCCCCCCCC[C@@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium?
The InChIKey is CREBIZUUDAOAQZ-JHKYLABNSA-N. The full InChI is InChI=1S/C30H46NO/c1-4-5-6-7-8-9-10-15-24-29(30(32)28-22-16-12-17-23-28)26-31(2,3)25-18-21-27-19-13-11-14-20-27/h11-14,16-23,29-30,32H,4-10,15,24-26H2,1-3H3/q+1/b21-18+/t29-,30+/m0/s1.
What are the key properties of [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium?
[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium has a molecular weight of 436.70 g/mol, XLogP of 7.66, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium is sourced from PubChem (CID 98566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).