[4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide

C18H35IN2O2 — CID 46881022

IUPAC[4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide
SMILESCC/C=C\C/C=C\CC[C@@H](O)CNC(=O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C18H34N2O2.HI/c1-5-6-7-8-9-10-11-13-17(21)16-19-18(22)14-12-15-20(2,3)4;/h6-7,9-10,17,21H,5,8,11-16H2,1-4H3;1H/b7-6-,10-9-;/t17-;/m1./s1
InChIKeyLRAGEEFGUPLALJ-ADIAGSJJSA-N
MW438.39 g/mol
LogP-0.35
Rot. Bonds12

About [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide

[4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide (PubChem CID 46881022) has the molecular formula C18H35IN2O2 and a molecular weight of 438.39 g/mol. Its IUPAC name is [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide
PubChem CID46881022
Molecular FormulaC18H35IN2O2
Molecular Weight438.39 g/mol
Exact Mass438.17
IUPAC Name[4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide
SMILESCC/C=C\C/C=C\CC[C@@H](O)CNC(=O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C18H34N2O2.HI/c1-5-6-7-8-9-10-11-13-17(21)16-19-18(22)14-12-15-20(2,3)4;/h6-7,9-10,17,21H,5,8,11-16H2,1-4H3;1H/b7-6-,10-9-;/t17-;/m1./s1
InChIKeyLRAGEEFGUPLALJ-ADIAGSJJSA-N
XLogP-0.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide?
The IUPAC name of [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide (CID 46881022) is [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide?
The canonical SMILES for [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide is CC/C=C\C/C=C\CC[C@@H](O)CNC(=O)CCC[N+](C)(C)C.[I-].
What is the InChIKey of [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide?
The InChIKey is LRAGEEFGUPLALJ-ADIAGSJJSA-N. The full InChI is InChI=1S/C18H34N2O2.HI/c1-5-6-7-8-9-10-11-13-17(21)16-19-18(22)14-12-15-20(2,3)4;/h6-7,9-10,17,21H,5,8,11-16H2,1-4H3;1H/b7-6-,10-9-;/t17-;/m1./s1.
What are the key properties of [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide?
[4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide has a molecular weight of 438.39 g/mol, XLogP of -0.35, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5Z,8Z)-2-hydroxyundeca-5,8-dienyl]amino]-4-oxobutyl]-trimethylazanium iodide is sourced from PubChem (CID 46881022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).