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

C26H54NO+ — CID 174653235

IUPAChenicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)C(O)CC
InChIInChI=1S/C26H54NO/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/q+1
InChIKeyBHBWZZLQNSGJSK-UHFFFAOYSA-N
MW396.72 g/mol
LogP8.00
Rot. Bonds21

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

henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium (PubChem CID 174653235) has the molecular formula C26H54NO+ and a molecular weight of 396.72 g/mol. Its IUPAC name is henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Namehenicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium
PubChem CID174653235
Molecular FormulaC26H54NO+
Molecular Weight396.72 g/mol
Exact Mass396.42
IUPAC Namehenicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)C(O)CC
InChIInChI=1S/C26H54NO/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/q+1
InChIKeyBHBWZZLQNSGJSK-UHFFFAOYSA-N
XLogP8.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
LogP ≤ 58.00
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?
The IUPAC name of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium (CID 174653235) is henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium?
The canonical SMILES for henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium is C=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)C(O)CC.
What is the InChIKey of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium?
The InChIKey is BHBWZZLQNSGJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO/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/q+1.
What are the key properties of henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium?
henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium has a molecular weight of 396.72 g/mol, XLogP of 8.00, 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 is sourced from PubChem (CID 174653235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).