(4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium

C17H29N2O+ — CID 20664896

IUPAC(4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium
SMILESCCC(C)c1ccc(C[N+](C)(C)CCCNC=O)cc1
InChIInChI=1S/C17H28N2O/c1-5-15(2)17-9-7-16(8-10-17)13-19(3,4)12-6-11-18-14-20/h7-10,14-15H,5-6,11-13H2,1-4H3/p+1
InChIKeyBWCJJCWODUQRPY-UHFFFAOYSA-O
MW277.43 g/mol
LogP2.91
Rot. Bonds9

About (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium

(4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium (PubChem CID 20664896) has the molecular formula C17H29N2O+ and a molecular weight of 277.43 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium
PubChem CID20664896
Molecular FormulaC17H29N2O+
Molecular Weight277.43 g/mol
Exact Mass277.23
IUPAC Name(4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium
SMILESCCC(C)c1ccc(C[N+](C)(C)CCCNC=O)cc1
InChIInChI=1S/C17H28N2O/c1-5-15(2)17-9-7-16(8-10-17)13-19(3,4)12-6-11-18-14-20/h7-10,14-15H,5-6,11-13H2,1-4H3/p+1
InChIKeyBWCJJCWODUQRPY-UHFFFAOYSA-O
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium?
The IUPAC name of (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium (CID 20664896) is (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium?
The canonical SMILES for (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium is CCC(C)c1ccc(C[N+](C)(C)CCCNC=O)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium?
The InChIKey is BWCJJCWODUQRPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H28N2O/c1-5-15(2)17-9-7-16(8-10-17)13-19(3,4)12-6-11-18-14-20/h7-10,14-15H,5-6,11-13H2,1-4H3/p+1.
What are the key properties of (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium?
(4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium has a molecular weight of 277.43 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl-(3-formamidopropyl)-dimethylazanium is sourced from PubChem (CID 20664896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).