N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate

C31H66N2O5S — CID 170840117

IUPACN-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)CC.CCOS(=O)(=O)O
InChIInChI=1S/C29H60N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h5-28H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyTWZQMJMHQQZDPA-UHFFFAOYSA-N
MW578.95 g/mol
LogP7.88
Rot. Bonds27

About N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate

N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate (PubChem CID 170840117) has the molecular formula C31H66N2O5S and a molecular weight of 578.95 g/mol. Its IUPAC name is N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate.

Molecular Properties

Compound NameN-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate
PubChem CID170840117
Molecular FormulaC31H66N2O5S
Molecular Weight578.95 g/mol
Exact Mass578.47
IUPAC NameN-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)CC.CCOS(=O)(=O)O
InChIInChI=1S/C29H60N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h5-28H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyTWZQMJMHQQZDPA-UHFFFAOYSA-N
XLogP7.88
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.95
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
CID 170845190
N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride
CID 170842527
sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
CID 170847700
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate?
The IUPAC name of N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate (CID 170840117) is N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate.
What is the SMILES notation for N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate?
The canonical SMILES for N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)CC.CCOS(=O)(=O)O.
What is the InChIKey of N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate?
The InChIKey is TWZQMJMHQQZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h5-28H2,1-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate?
N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate has a molecular weight of 578.95 g/mol, XLogP of 7.88, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate is sourced from PubChem (CID 170840117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).