(1,1-dimethylazepan-1-ium-4-yl) octadecanoate

C26H52NO2+ — CID 110188471

IUPAC(1,1-dimethylazepan-1-ium-4-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CCC[N+](C)(C)CC1
InChIInChI=1S/C26H52NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(28)29-25-20-19-23-27(2,3)24-22-25/h25H,4-24H2,1-3H3/q+1
InChIKeyXGWSUSOEDNIUTQ-UHFFFAOYSA-N
MW410.71 g/mol
LogP7.42
Rot. Bonds17

About (1,1-dimethylazepan-1-ium-4-yl) octadecanoate

(1,1-dimethylazepan-1-ium-4-yl) octadecanoate (PubChem CID 110188471) has the molecular formula C26H52NO2+ and a molecular weight of 410.71 g/mol. Its IUPAC name is (1,1-dimethylazepan-1-ium-4-yl) octadecanoate.

Molecular Properties

Compound Name(1,1-dimethylazepan-1-ium-4-yl) octadecanoate
PubChem CID110188471
Molecular FormulaC26H52NO2+
Molecular Weight410.71 g/mol
Exact Mass410.40
IUPAC Name(1,1-dimethylazepan-1-ium-4-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CCC[N+](C)(C)CC1
InChIInChI=1S/C26H52NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(28)29-25-20-19-23-27(2,3)24-22-25/h25H,4-24H2,1-3H3/q+1
InChIKeyXGWSUSOEDNIUTQ-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(1-ethyl-1-methylazepan-1-ium-4-yl) octadecanoate
CID 110188475
cyclobutyl pentadecanoate
CID 46229794
cyclopropyl decanoate
CID 154321154
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
cyclohexyl 6-propoxyhexanoate
CID 134561647
cyclohexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121469386
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
dicyclohexyl pentanedioate
CID 15593941
cycloheptyl 6-ethoxyhexanoate
CID 134561724

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylazepan-1-ium-4-yl) octadecanoate?
The IUPAC name of (1,1-dimethylazepan-1-ium-4-yl) octadecanoate (CID 110188471) is (1,1-dimethylazepan-1-ium-4-yl) octadecanoate.
What is the SMILES notation for (1,1-dimethylazepan-1-ium-4-yl) octadecanoate?
The canonical SMILES for (1,1-dimethylazepan-1-ium-4-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1CCC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylazepan-1-ium-4-yl) octadecanoate?
The InChIKey is XGWSUSOEDNIUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(28)29-25-20-19-23-27(2,3)24-22-25/h25H,4-24H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylazepan-1-ium-4-yl) octadecanoate?
(1,1-dimethylazepan-1-ium-4-yl) octadecanoate has a molecular weight of 410.71 g/mol, XLogP of 7.42, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylazepan-1-ium-4-yl) octadecanoate is sourced from PubChem (CID 110188471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).