[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride

C11H27ClN2O — CID 175266084

IUPAC[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride
SMILESCCCCCNC(O)(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H27N2O.ClH/c1-6-8-9-10-12-11(14,7-2)13(3,4)5;/h12,14H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyQRDGARIPURVQAD-UHFFFAOYSA-M
MW238.80 g/mol
LogP-1.47
Rot. Bonds7

About [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride

[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride (PubChem CID 175266084) has the molecular formula C11H27ClN2O and a molecular weight of 238.80 g/mol. Its IUPAC name is [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride
PubChem CID175266084
Molecular FormulaC11H27ClN2O
Molecular Weight238.80 g/mol
Exact Mass238.18
IUPAC Name[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride
SMILESCCCCCNC(O)(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H27N2O.ClH/c1-6-8-9-10-12-11(14,7-2)13(3,4)5;/h12,14H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyQRDGARIPURVQAD-UHFFFAOYSA-M
XLogP-1.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.80
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(dodecylamino)ethane-1,1-diol
CID 23198053
1,1-bis(octylamino)ethanol
CID 87347011
N-(2-methylbutan-2-yl)hexadecan-1-amine
CID 20511004
1-(octylamino)ethane-1,1,2-triol
CID 87504785
2,3-dimethyl-3-(nonylamino)butan-2-ol
CID 106189952
N-tert-butylnonadecan-1-amine
CID 87846739
2-(hexylamino)-2-methylbutan-1-ol
CID 64550569
1-N"-undecylpropane-1,1,1-triamine
CID 54090869
2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
N-(trifluoromethyl)hexadecan-1-amine
CID 158402254
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
N-(tribromomethyl)hexadecan-1-amine
CID 175543553

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride?
The IUPAC name of [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride (CID 175266084) is [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride.
What is the SMILES notation for [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride?
The canonical SMILES for [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride is CCCCCNC(O)(CC)[N+](C)(C)C.[Cl-].
What is the InChIKey of [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride?
The InChIKey is QRDGARIPURVQAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H27N2O.ClH/c1-6-8-9-10-12-11(14,7-2)13(3,4)5;/h12,14H,6-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride?
[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride has a molecular weight of 238.80 g/mol, XLogP of -1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride is sourced from PubChem (CID 175266084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).