benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride

C25H46ClNO3 — CID 91872491

IUPACbenzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCCOCCC(O)C[NH+](CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-14-20-29-21-17-25(28)23-26(18-19-27)22-24-15-12-11-13-16-24;/h11-13,15-16,25,27-28H,2-10,14,17-23H2,1H3;1H
InChIKeyDJXDEVYJQVLRGW-UHFFFAOYSA-N
MW444.10 g/mol
LogP0.76
Rot. Bonds20

About benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride

benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride (PubChem CID 91872491) has the molecular formula C25H46ClNO3 and a molecular weight of 444.10 g/mol. Its IUPAC name is benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride
PubChem CID91872491
Molecular FormulaC25H46ClNO3
Molecular Weight444.10 g/mol
Exact Mass443.32
IUPAC Namebenzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCCOCCC(O)C[NH+](CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-14-20-29-21-17-25(28)23-26(18-19-27)22-24-15-12-11-13-16-24;/h11-13,15-16,25,27-28H,2-10,14,17-23H2,1H3;1H
InChIKeyDJXDEVYJQVLRGW-UHFFFAOYSA-N
XLogP0.76
TPSA54.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.10
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141193761
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CID 157211945
4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
CID 157096254
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CID 25187883
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
azane;ethane-1,2-diol;1-nonoxynonane;phenol
CID 70556399
1-phenyl-4-propoxybutan-2-ol
CID 105076516
4-heptoxybutylbenzene;methane
CID 158099440

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride?
The IUPAC name of benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride (CID 91872491) is benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride?
The canonical SMILES for benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride is CCCCCCCCCCCCOCCC(O)C[NH+](CCO)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride?
The InChIKey is DJXDEVYJQVLRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-14-20-29-21-17-25(28)23-26(18-19-27)22-24-15-12-11-13-16-24;/h11-13,15-16,25,27-28H,2-10,14,17-23H2,1H3;1H.
What are the key properties of benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride?
benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride has a molecular weight of 444.10 g/mol, XLogP of 0.76, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 91872491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).