[1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate

C18H40N2O4S — CID 87996020

IUPAC[1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)C1(CCN)CCCCCCCCCCC1
InChIInChI=1S/C17H37N2.CH4O4S/c1-19(2,3)17(15-16-18)13-11-9-7-5-4-6-8-10-12-14-17;1-5-6(2,3)4/h4-16,18H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyTWYBEAQIHYKSAB-UHFFFAOYSA-M
MW380.60 g/mol
LogP3.18
Rot. Bonds4

About [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate

[1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate (PubChem CID 87996020) has the molecular formula C18H40N2O4S and a molecular weight of 380.60 g/mol. Its IUPAC name is [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate
PubChem CID87996020
Molecular FormulaC18H40N2O4S
Molecular Weight380.60 g/mol
Exact Mass380.27
IUPAC Name[1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)C1(CCN)CCCCCCCCCCC1
InChIInChI=1S/C17H37N2.CH4O4S/c1-19(2,3)17(15-16-18)13-11-9-7-5-4-6-8-10-12-14-17;1-5-6(2,3)4/h4-16,18H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyTWYBEAQIHYKSAB-UHFFFAOYSA-M
XLogP3.18
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate?
The IUPAC name of [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate (CID 87996020) is [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate.
What is the SMILES notation for [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate?
The canonical SMILES for [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate is COS(=O)(=O)[O-].C[N+](C)(C)C1(CCN)CCCCCCCCCCC1.
What is the InChIKey of [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate?
The InChIKey is TWYBEAQIHYKSAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H37N2.CH4O4S/c1-19(2,3)17(15-16-18)13-11-9-7-5-4-6-8-10-12-14-17;1-5-6(2,3)4/h4-16,18H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate?
[1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate has a molecular weight of 380.60 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate is sourced from PubChem (CID 87996020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).