2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol

C23H44NO+ — CID 123749245

IUPAC2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol
SMILESCC=CC=CCC(CC)C(O)C1CC(C)(C)CC[N+](C)(CC(C)C)C1
InChIInChI=1S/C23H44NO/c1-8-10-11-12-13-20(9-2)22(25)21-16-23(5,6)14-15-24(7,18-21)17-19(3)4/h8,10-12,19-22,25H,9,13-18H2,1-7H3/q+1
InChIKeyJMNKSQFXEYXESL-UHFFFAOYSA-N
MW350.61 g/mol
LogP5.43
Rot. Bonds8

About 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol

2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol (PubChem CID 123749245) has the molecular formula C23H44NO+ and a molecular weight of 350.61 g/mol. Its IUPAC name is 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol.

Molecular Properties

Compound Name2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol
PubChem CID123749245
Molecular FormulaC23H44NO+
Molecular Weight350.61 g/mol
Exact Mass350.34
IUPAC Name2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol
SMILESCC=CC=CCC(CC)C(O)C1CC(C)(C)CC[N+](C)(CC(C)C)C1
InChIInChI=1S/C23H44NO/c1-8-10-11-12-13-20(9-2)22(25)21-16-23(5,6)14-15-24(7,18-21)17-19(3)4/h8,10-12,19-22,25H,9,13-18H2,1-7H3/q+1
InChIKeyJMNKSQFXEYXESL-UHFFFAOYSA-N
XLogP5.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

[1-(1-Ethylazepan-2-yl)cyclohexa-2,4-dien-1-yl]methanol
CID 68705962
4-ethylidene-2-methyl-5a-(2-methylhexa-2,4-dienyl)-5-methylidene-3,6,7,8,9,9a-hexahydro-1H-benzo[c]azepin-8-ol
CID 123283274
[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
CID 134205135
[(12Z,15Z)-3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium
CID 134205136
(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol
CID 134205191
[3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
CID 142740640
1-[(6R,7R)-7-(azepan-1-yl)-6-methyl-4,4a,5,6,7,8-hexahydro-3H-benzo[7]annulen-3-yl]ethanol
CID 169890582
Dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium
CID 139950623
[3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium
CID 142740641

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol?
The IUPAC name of 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol (CID 123749245) is 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol.
What is the SMILES notation for 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol?
The canonical SMILES for 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol is CC=CC=CCC(CC)C(O)C1CC(C)(C)CC[N+](C)(CC(C)C)C1.
What is the InChIKey of 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol?
The InChIKey is JMNKSQFXEYXESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44NO/c1-8-10-11-12-13-20(9-2)22(25)21-16-23(5,6)14-15-24(7,18-21)17-19(3)4/h8,10-12,19-22,25H,9,13-18H2,1-7H3/q+1.
What are the key properties of 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol?
2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol has a molecular weight of 350.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol is sourced from PubChem (CID 123749245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).