[(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C20H43N3O5+2 — CID 20588588

IUPAC[(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(O)CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C20H41N3O5/c1-9-16(24)10-15(18(26)27)11-20(2,3)19(28)21-14-23(7,8)13-17(25)12-22(4,5)6/h15-17,24-25H,9-14H2,1-8H3/p+2
InChIKeyPPQRYBUCXPSRRI-UHFFFAOYSA-P
MW405.58 g/mol
LogP0.48
Rot. Bonds13

About [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

[(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 20588588) has the molecular formula C20H43N3O5+2 and a molecular weight of 405.58 g/mol. Its IUPAC name is [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID20588588
Molecular FormulaC20H43N3O5+2
Molecular Weight405.58 g/mol
Exact Mass405.32
IUPAC Name[(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(O)CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C20H41N3O5/c1-9-16(24)10-15(18(26)27)11-20(2,3)19(28)21-14-23(7,8)13-17(25)12-22(4,5)6/h15-17,24-25H,9-14H2,1-8H3/p+2
InChIKeyPPQRYBUCXPSRRI-UHFFFAOYSA-P
XLogP0.48
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 20588588) is [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(O)CC(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-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is PPQRYBUCXPSRRI-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H41N3O5/c1-9-16(24)10-15(18(26)27)11-20(2,3)19(28)21-14-23(7,8)13-17(25)12-22(4,5)6/h15-17,24-25H,9-14H2,1-8H3/p+2.
What are the key properties of [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 405.58 g/mol, XLogP of 0.48, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 20588588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).