[(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C22H44N4O7+2 — CID 58389367

IUPAC[(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(C(N)=O)C(C(=O)O)C(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C22H42N4O7/c1-9-15(18(23)28)17(20(31)32)16(19(29)30)10-22(2,3)21(33)24-13-26(7,8)12-14(27)11-25(4,5)6/h14-17,27H,9-13H2,1-8H3,(H3-2,23,24,28,29,30,31,32,33)/p+2
InChIKeyZZHJAZVBZQAUIZ-UHFFFAOYSA-P
MW476.62 g/mol
LogP-0.47
Rot. Bonds15

About [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

[(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 58389367) has the molecular formula C22H44N4O7+2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID58389367
Molecular FormulaC22H44N4O7+2
Molecular Weight476.62 g/mol
Exact Mass476.32
IUPAC Name[(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(C(N)=O)C(C(=O)O)C(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C22H42N4O7/c1-9-15(18(23)28)17(20(31)32)16(19(29)30)10-22(2,3)21(33)24-13-26(7,8)12-14(27)11-25(4,5)6/h14-17,27H,9-13H2,1-8H3,(H3-2,23,24,28,29,30,31,32,33)/p+2
InChIKeyZZHJAZVBZQAUIZ-UHFFFAOYSA-P
XLogP-0.47
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 58389367) is [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(C(N)=O)C(C(=O)O)C(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O.
What is the InChIKey of [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is ZZHJAZVBZQAUIZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H42N4O7/c1-9-15(18(23)28)17(20(31)32)16(19(29)30)10-22(2,3)21(33)24-13-26(7,8)12-14(27)11-25(4,5)6/h14-17,27H,9-13H2,1-8H3,(H3-2,23,24,28,29,30,31,32,33)/p+2.
What are the key properties of [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 476.62 g/mol, XLogP of -0.47, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-carbamoyl-4,5-dicarboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 58389367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).