azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride

C25H48ClNO — CID 159602432

IUPACazanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
SMILESCCCCCCCCCCCCC(Cc1ccccc1)C(O)(CC)CC.[Cl-].[NH4+]
InChIInChI=1S/C25H44O.ClH.H3N/c1-4-7-8-9-10-11-12-13-14-18-21-24(25(26,5-2)6-3)22-23-19-16-15-17-20-23;;/h15-17,19-20,24,26H,4-14,18,21-22H2,1-3H3;1H;1H3
InChIKeyMLQQBNWKUXDYNC-UHFFFAOYSA-N
MW414.12 g/mol
LogP5.09
Rot. Bonds16

About azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride

azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride (PubChem CID 159602432) has the molecular formula C25H48ClNO and a molecular weight of 414.12 g/mol. Its IUPAC name is azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride.

Molecular Properties

Compound Nameazanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
PubChem CID159602432
Molecular FormulaC25H48ClNO
Molecular Weight414.12 g/mol
Exact Mass413.34
IUPAC Nameazanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
SMILESCCCCCCCCCCCCC(Cc1ccccc1)C(O)(CC)CC.[Cl-].[NH4+]
InChIInChI=1S/C25H44O.ClH.H3N/c1-4-7-8-9-10-11-12-13-14-18-21-24(25(26,5-2)6-3)22-23-19-16-15-17-20-23;;/h15-17,19-20,24,26H,4-14,18,21-22H2,1-3H3;1H;1H3
InChIKeyMLQQBNWKUXDYNC-UHFFFAOYSA-N
XLogP5.09
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.12
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175479853
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(3-benzyl-2-methyldecan-2-yl)phosphane;hydroiodide
CID 173157860
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
CID 173297757
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
(6-benzyl-5-butyltetradecan-5-yl)arsane
CID 173347264
(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
CID 173347263
2,3-dibenzyl-1-phenylnonan-2-amine;hydrochloride
CID 173158521
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106

Frequently Asked Questions

What is the IUPAC name of azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride?
The IUPAC name of azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride (CID 159602432) is azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride.
What is the SMILES notation for azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride?
The canonical SMILES for azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride is CCCCCCCCCCCCC(Cc1ccccc1)C(O)(CC)CC.[Cl-].[NH4+].
What is the InChIKey of azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride?
The InChIKey is MLQQBNWKUXDYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O.ClH.H3N/c1-4-7-8-9-10-11-12-13-14-18-21-24(25(26,5-2)6-3)22-23-19-16-15-17-20-23;;/h15-17,19-20,24,26H,4-14,18,21-22H2,1-3H3;1H;1H3.
What are the key properties of azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride?
azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride has a molecular weight of 414.12 g/mol, XLogP of 5.09, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride is sourced from PubChem (CID 159602432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).