6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium

C25H50N3O2+ — CID 90813321

IUPAC6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium
SMILESC=CCCCCCCCCC(=O)N(CCCCCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C25H50N3O2/c1-7-8-9-10-11-12-13-16-19-23(29)27(25(30)24(26)22(2)3)20-17-14-15-18-21-28(4,5)6/h7,22,24H,1,8-21,26H2,2-6H3/q+1/t24-/m0/s1
InChIKeyNXIZACAJJLGQMM-DEOSSOPVSA-N
MW424.69 g/mol
LogP4.90
Rot. Bonds18

About 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium

6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium (PubChem CID 90813321) has the molecular formula C25H50N3O2+ and a molecular weight of 424.69 g/mol. Its IUPAC name is 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium
PubChem CID90813321
Molecular FormulaC25H50N3O2+
Molecular Weight424.69 g/mol
Exact Mass424.39
IUPAC Name6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium
SMILESC=CCCCCCCCCC(=O)N(CCCCCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C25H50N3O2/c1-7-8-9-10-11-12-13-16-19-23(29)27(25(30)24(26)22(2)3)20-17-14-15-18-21-28(4,5)6/h7,22,24H,1,8-21,26H2,2-6H3/q+1/t24-/m0/s1
InChIKeyNXIZACAJJLGQMM-DEOSSOPVSA-N
XLogP4.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 54.90
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 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium?
The IUPAC name of 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium (CID 90813321) is 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium.
What is the SMILES notation for 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium?
The canonical SMILES for 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium is C=CCCCCCCCCC(=O)N(CCCCCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium?
The InChIKey is NXIZACAJJLGQMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H50N3O2/c1-7-8-9-10-11-12-13-16-19-23(29)27(25(30)24(26)22(2)3)20-17-14-15-18-21-28(4,5)6/h7,22,24H,1,8-21,26H2,2-6H3/q+1/t24-/m0/s1.
What are the key properties of 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium?
6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium has a molecular weight of 424.69 g/mol, XLogP of 4.90, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium is sourced from PubChem (CID 90813321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).