3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium

C22H44N3O2+ — CID 91373260

IUPAC3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium
SMILESC=CCCCCCCCCC(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H44N3O2/c1-7-8-9-10-11-12-13-14-16-20(26)24(17-15-18-25(4,5)6)22(27)21(23)19(2)3/h7,19,21H,1,8-18,23H2,2-6H3/q+1/t21-/m0/s1
InChIKeyIMICJVYMLFWMOK-NRFANRHFSA-N
MW382.61 g/mol
LogP3.73
Rot. Bonds15

About 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium

3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium (PubChem CID 91373260) has the molecular formula C22H44N3O2+ and a molecular weight of 382.61 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium
PubChem CID91373260
Molecular FormulaC22H44N3O2+
Molecular Weight382.61 g/mol
Exact Mass382.34
IUPAC Name3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium
SMILESC=CCCCCCCCCC(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H44N3O2/c1-7-8-9-10-11-12-13-14-16-20(26)24(17-15-18-25(4,5)6)22(27)21(23)19(2)3/h7,19,21H,1,8-18,23H2,2-6H3/q+1/t21-/m0/s1
InChIKeyIMICJVYMLFWMOK-NRFANRHFSA-N
XLogP3.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium (CID 91373260) is 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium is C=CCCCCCCCCC(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium?
The InChIKey is IMICJVYMLFWMOK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H44N3O2/c1-7-8-9-10-11-12-13-14-16-20(26)24(17-15-18-25(4,5)6)22(27)21(23)19(2)3/h7,19,21H,1,8-18,23H2,2-6H3/q+1/t21-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium?
3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium has a molecular weight of 382.61 g/mol, XLogP of 3.73, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium is sourced from PubChem (CID 91373260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).