[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium

C16H32N3O4+ — CID 20588586

IUPAC[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium
SMILESCCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)C)C(=O)O)C(N)=O
InChIInChI=1S/C16H31N3O4/c1-7-11(13(17)20)8-12(14(21)22)9-16(2,3)15(23)18-10-19(4,5)6/h11-12H,7-10H2,1-6H3,(H3-,17,18,20,21,22,23)/p+1
InChIKeyDXCCXTBUEVVSEI-UHFFFAOYSA-O
MW330.45 g/mol
LogP0.79
Rot. Bonds10

About [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium

[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium (PubChem CID 20588586) has the molecular formula C16H32N3O4+ and a molecular weight of 330.45 g/mol. Its IUPAC name is [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium.

Molecular Properties

Compound Name[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium
PubChem CID20588586
Molecular FormulaC16H32N3O4+
Molecular Weight330.45 g/mol
Exact Mass330.24
IUPAC Name[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium
SMILESCCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)C)C(=O)O)C(N)=O
InChIInChI=1S/C16H31N3O4/c1-7-11(13(17)20)8-12(14(21)22)9-16(2,3)15(23)18-10-19(4,5)6/h11-12H,7-10H2,1-6H3,(H3-,17,18,20,21,22,23)/p+1
InChIKeyDXCCXTBUEVVSEI-UHFFFAOYSA-O
XLogP0.79
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium?
The IUPAC name of [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium (CID 20588586) is [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium.
What is the SMILES notation for [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium?
The canonical SMILES for [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium is CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)C)C(=O)O)C(N)=O.
What is the InChIKey of [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium?
The InChIKey is DXCCXTBUEVVSEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31N3O4/c1-7-11(13(17)20)8-12(14(21)22)9-16(2,3)15(23)18-10-19(4,5)6/h11-12H,7-10H2,1-6H3,(H3-,17,18,20,21,22,23)/p+1.
What are the key properties of [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium?
[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium has a molecular weight of 330.45 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-trimethylazanium is sourced from PubChem (CID 20588586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).