6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium

C23H48N3O2+ — CID 90696425

IUPAC6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium
SMILESCCCCCCCCC(=O)N(CCCCCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C23H48N3O2/c1-7-8-9-10-11-14-17-21(27)25(23(28)22(24)20(2)3)18-15-12-13-16-19-26(4,5)6/h20,22H,7-19,24H2,1-6H3/q+1/t22-/m0/s1
InChIKeyPWSWOPNSRLHASV-QFIPXVFZSA-N
MW398.66 g/mol
LogP4.34
Rot. Bonds16

About 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium

6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium (PubChem CID 90696425) has the molecular formula C23H48N3O2+ and a molecular weight of 398.66 g/mol. Its IUPAC name is 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium
PubChem CID90696425
Molecular FormulaC23H48N3O2+
Molecular Weight398.66 g/mol
Exact Mass398.37
IUPAC Name6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium
SMILESCCCCCCCCC(=O)N(CCCCCC[N+](C)(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C23H48N3O2/c1-7-8-9-10-11-14-17-21(27)25(23(28)22(24)20(2)3)18-15-12-13-16-19-26(4,5)6/h20,22H,7-19,24H2,1-6H3/q+1/t22-/m0/s1
InChIKeyPWSWOPNSRLHASV-QFIPXVFZSA-N
XLogP4.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium?
The IUPAC name of 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium (CID 90696425) is 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium.
What is the SMILES notation for 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium?
The canonical SMILES for 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium is CCCCCCCCC(=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]-nonanoylamino]hexyl-trimethylazanium?
The InChIKey is PWSWOPNSRLHASV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H48N3O2/c1-7-8-9-10-11-14-17-21(27)25(23(28)22(24)20(2)3)18-15-12-13-16-19-26(4,5)6/h20,22H,7-19,24H2,1-6H3/q+1/t22-/m0/s1.
What are the key properties of 6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium?
6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium has a molecular weight of 398.66 g/mol, XLogP of 4.34, 16 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]-nonanoylamino]hexyl-trimethylazanium is sourced from PubChem (CID 90696425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).