3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium

C24H51N2O2+ — CID 143920278

IUPAC3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium
SMILESCCCCC[N+](C)(CCCNC(=O)C(C)(C)CCOC(C)C)CCCC(C)C
InChIInChI=1S/C24H50N2O2/c1-9-10-11-17-26(8,18-12-14-21(2)3)19-13-16-25-23(27)24(6,7)15-20-28-22(4)5/h21-22H,9-20H2,1-8H3/p+1
InChIKeyOFQDGIJVBSLSIV-UHFFFAOYSA-O
MW399.68 g/mol
LogP5.41
Rot. Bonds17

About 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium

3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium (PubChem CID 143920278) has the molecular formula C24H51N2O2+ and a molecular weight of 399.68 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium
PubChem CID143920278
Molecular FormulaC24H51N2O2+
Molecular Weight399.68 g/mol
Exact Mass399.39
IUPAC Name3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium
SMILESCCCCC[N+](C)(CCCNC(=O)C(C)(C)CCOC(C)C)CCCC(C)C
InChIInChI=1S/C24H50N2O2/c1-9-10-11-17-26(8,18-12-14-21(2)3)19-13-16-25-23(27)24(6,7)15-20-28-22(4)5/h21-22H,9-20H2,1-8H3/p+1
InChIKeyOFQDGIJVBSLSIV-UHFFFAOYSA-O
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium?
The IUPAC name of 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium (CID 143920278) is 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium.
What is the SMILES notation for 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium?
The canonical SMILES for 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium is CCCCC[N+](C)(CCCNC(=O)C(C)(C)CCOC(C)C)CCCC(C)C.
What is the InChIKey of 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium?
The InChIKey is OFQDGIJVBSLSIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50N2O2/c1-9-10-11-17-26(8,18-12-14-21(2)3)19-13-16-25-23(27)24(6,7)15-20-28-22(4)5/h21-22H,9-20H2,1-8H3/p+1.
What are the key properties of 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium?
3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium has a molecular weight of 399.68 g/mol, XLogP of 5.41, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4-propan-2-yloxybutanoyl)amino]propyl-methyl-(4-methylpentyl)-pentylazanium is sourced from PubChem (CID 143920278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).