henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride

C26H54ClNO — CID 175243623

IUPAChenicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)C(O)CC.[Cl-]
InChIInChI=1S/C26H54NO.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(7-2)27(4,5)26(28)8-3;/h7,25-26,28H,2,6,8-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyHLLLGCFWPYAHGA-UHFFFAOYSA-M
MW432.18 g/mol
LogP5.00
Rot. Bonds21

About henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride

henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride (PubChem CID 175243623) has the molecular formula C26H54ClNO and a molecular weight of 432.18 g/mol. Its IUPAC name is henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride.

Molecular Properties

Compound Namehenicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride
PubChem CID175243623
Molecular FormulaC26H54ClNO
Molecular Weight432.18 g/mol
Exact Mass431.39
IUPAC Namehenicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)C(O)CC.[Cl-]
InChIInChI=1S/C26H54NO.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(7-2)27(4,5)26(28)8-3;/h7,25-26,28H,2,6,8-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyHLLLGCFWPYAHGA-UHFFFAOYSA-M
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.18
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride?
The IUPAC name of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride (CID 175243623) is henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride.
What is the SMILES notation for henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride?
The canonical SMILES for henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride is C=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)C(O)CC.[Cl-].
What is the InChIKey of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride?
The InChIKey is HLLLGCFWPYAHGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H54NO.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(7-2)27(4,5)26(28)8-3;/h7,25-26,28H,2,6,8-24H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride?
henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride has a molecular weight of 432.18 g/mol, XLogP of 5.00, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride is sourced from PubChem (CID 175243623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).