[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C18H39N3O4+2 — CID 59821821

IUPAC[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C18H37N3O4/c1-9-14(16(23)24)10-18(2,3)17(25)19-13-21(7,8)12-15(22)11-20(4,5)6/h14-15,22H,9-13H2,1-8H3/p+2
InChIKeyLKJSRXXBMMRJGM-UHFFFAOYSA-P
MW361.53 g/mol
LogP0.73
Rot. Bonds11

About [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 59821821) has the molecular formula C18H39N3O4+2 and a molecular weight of 361.53 g/mol. Its IUPAC name is [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID59821821
Molecular FormulaC18H39N3O4+2
Molecular Weight361.53 g/mol
Exact Mass361.29
IUPAC Name[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C18H37N3O4/c1-9-14(16(23)24)10-18(2,3)17(25)19-13-21(7,8)12-15(22)11-20(4,5)6/h14-15,22H,9-13H2,1-8H3/p+2
InChIKeyLKJSRXXBMMRJGM-UHFFFAOYSA-P
XLogP0.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 50.73
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 [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 59821821) is [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O.
What is the InChIKey of [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is LKJSRXXBMMRJGM-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H37N3O4/c1-9-14(16(23)24)10-18(2,3)17(25)19-13-21(7,8)12-15(22)11-20(4,5)6/h14-15,22H,9-13H2,1-8H3/p+2.
What are the key properties of [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 361.53 g/mol, XLogP of 0.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 59821821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).