dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride

C25H44ClNO2 — CID 172751748

IUPACdodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
SMILESC=CC(c1ccccc1)[N+](CCO)(CCO)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H44NO2.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-26(20-22-27,21-23-28)25(4-2)24-17-14-13-15-18-24;/h4,13-15,17-18,25,27-28H,2-3,5-12,16,19-23H2,1H3;1H/q+1;/p-1
InChIKeyKLVPXKDLLQDMBZ-UHFFFAOYSA-M
MW426.09 g/mol
LogP2.64
Rot. Bonds18

About dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride

dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride (PubChem CID 172751748) has the molecular formula C25H44ClNO2 and a molecular weight of 426.09 g/mol. Its IUPAC name is dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride.

Molecular Properties

Compound Namedodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
PubChem CID172751748
Molecular FormulaC25H44ClNO2
Molecular Weight426.09 g/mol
Exact Mass425.31
IUPAC Namedodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
SMILESC=CC(c1ccccc1)[N+](CCO)(CCO)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H44NO2.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-26(20-22-27,21-23-28)25(4-2)24-17-14-13-15-18-24;/h4,13-15,17-18,25,27-28H,2-3,5-12,16,19-23H2,1H3;1H/q+1;/p-1
InChIKeyKLVPXKDLLQDMBZ-UHFFFAOYSA-M
XLogP2.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
tributyl(1-phenylprop-2-enyl)azanium chloride
CID 22044442
4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium
CID 88730359
didodecyl-ethenyl-(1-phenyltridecyl)azanium
CID 87960569
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
3-phenylundecan-1-ol
CID 101150144
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
(3S,4R)-3-(N-phenylanilino)undec-1-en-4-ol
CID 10893099
hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide
CID 87090557

Frequently Asked Questions

What is the IUPAC name of dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride?
The IUPAC name of dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride (CID 172751748) is dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride.
What is the SMILES notation for dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride?
The canonical SMILES for dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride is C=CC(c1ccccc1)[N+](CCO)(CCO)CCCCCCCCCCCC.[Cl-].
What is the InChIKey of dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride?
The InChIKey is KLVPXKDLLQDMBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H44NO2.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-26(20-22-27,21-23-28)25(4-2)24-17-14-13-15-18-24;/h4,13-15,17-18,25,27-28H,2-3,5-12,16,19-23H2,1H3;1H/q+1;/p-1.
What are the key properties of dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride?
dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride has a molecular weight of 426.09 g/mol, XLogP of 2.64, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride is sourced from PubChem (CID 172751748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).