trihexyl(3-phenylpropyl)azanium hydroxide

C27H51NO — CID 175394701

IUPACtrihexyl(3-phenylpropyl)azanium hydroxide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCc1ccccc1.[OH-]
InChIInChI=1S/C27H50N.H2O/c1-4-7-10-16-23-28(24-17-11-8-5-2,25-18-12-9-6-3)26-19-22-27-20-14-13-15-21-27;/h13-15,20-21H,4-12,16-19,22-26H2,1-3H3;1H2/q+1;/p-1
InChIKeyPGGNUTZGGCVPTK-UHFFFAOYSA-M
MW405.71 g/mol
LogP8.00
Rot. Bonds19

About trihexyl(3-phenylpropyl)azanium hydroxide

trihexyl(3-phenylpropyl)azanium hydroxide (PubChem CID 175394701) has the molecular formula C27H51NO and a molecular weight of 405.71 g/mol. Its IUPAC name is trihexyl(3-phenylpropyl)azanium hydroxide.

Molecular Properties

Compound Nametrihexyl(3-phenylpropyl)azanium hydroxide
PubChem CID175394701
Molecular FormulaC27H51NO
Molecular Weight405.71 g/mol
Exact Mass405.40
IUPAC Nametrihexyl(3-phenylpropyl)azanium hydroxide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCc1ccccc1.[OH-]
InChIInChI=1S/C27H50N.H2O/c1-4-7-10-16-23-28(24-17-11-8-5-2,25-18-12-9-6-3)26-19-22-27-20-14-13-15-21-27;/h13-15,20-21H,4-12,16-19,22-26H2,1-3H3;1H2/q+1;/p-1
InChIKeyPGGNUTZGGCVPTK-UHFFFAOYSA-M
XLogP8.00
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.71
LogP ≤ 58.00
H-Bond Donors ≤ 50
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

diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
dodecylbenzene;sulfane
CID 20560423
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
triethyl(3-phenylpropyl)azanium
CID 54135056

Frequently Asked Questions

What is the IUPAC name of trihexyl(3-phenylpropyl)azanium hydroxide?
The IUPAC name of trihexyl(3-phenylpropyl)azanium hydroxide (CID 175394701) is trihexyl(3-phenylpropyl)azanium hydroxide.
What is the SMILES notation for trihexyl(3-phenylpropyl)azanium hydroxide?
The canonical SMILES for trihexyl(3-phenylpropyl)azanium hydroxide is CCCCCC[N+](CCCCCC)(CCCCCC)CCCc1ccccc1.[OH-].
What is the InChIKey of trihexyl(3-phenylpropyl)azanium hydroxide?
The InChIKey is PGGNUTZGGCVPTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50N.H2O/c1-4-7-10-16-23-28(24-17-11-8-5-2,25-18-12-9-6-3)26-19-22-27-20-14-13-15-21-27;/h13-15,20-21H,4-12,16-19,22-26H2,1-3H3;1H2/q+1;/p-1.
What are the key properties of trihexyl(3-phenylpropyl)azanium hydroxide?
trihexyl(3-phenylpropyl)azanium hydroxide has a molecular weight of 405.71 g/mol, XLogP of 8.00, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(3-phenylpropyl)azanium hydroxide is sourced from PubChem (CID 175394701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).