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

C21H44N4O5+2 — CID 20588584

IUPAC[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O)C(N)=O
InChIInChI=1S/C21H42N4O5/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30)/p+2
InChIKeyNXOCNUYZXCTOMX-UHFFFAOYSA-P
MW432.61 g/mol
LogP0.22
Rot. Bonds14

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

[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 20588584) has the molecular formula C21H44N4O5+2 and a molecular weight of 432.61 g/mol. Its IUPAC name is [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID20588584
Molecular FormulaC21H44N4O5+2
Molecular Weight432.61 g/mol
Exact Mass432.33
IUPAC Name[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O)C(N)=O
InChIInChI=1S/C21H42N4O5/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30)/p+2
InChIKeyNXOCNUYZXCTOMX-UHFFFAOYSA-P
XLogP0.22
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 50.22
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 [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 20588584) is [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O)C(N)=O.
What is the InChIKey of [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is NXOCNUYZXCTOMX-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H42N4O5/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30)/p+2.
What are the key properties of [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 432.61 g/mol, XLogP of 0.22, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 20588584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).