3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium

C17H37N3O+2 — CID 134452783

IUPAC3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)C/C=C\[N+](C)(C)C
InChIInChI=1S/C17H36N3O/c1-9-17(2,3)16(21)18-12-10-14-20(7,8)15-11-13-19(4,5)6/h11,13H,9-10,12,14-15H2,1-8H3/q+1/p+1/b13-11-
InChIKeyYORFGVNXNCQBPF-QBFSEMIESA-O
MW299.50 g/mol
LogP2.23
Rot. Bonds9

About 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium

3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium (PubChem CID 134452783) has the molecular formula C17H37N3O+2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium
PubChem CID134452783
Molecular FormulaC17H37N3O+2
Molecular Weight299.50 g/mol
Exact Mass299.29
IUPAC Name3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)C/C=C\[N+](C)(C)C
InChIInChI=1S/C17H36N3O/c1-9-17(2,3)16(21)18-12-10-14-20(7,8)15-11-13-19(4,5)6/h11,13H,9-10,12,14-15H2,1-8H3/q+1/p+1/b13-11-
InChIKeyYORFGVNXNCQBPF-QBFSEMIESA-O
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium?
The IUPAC name of 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium (CID 134452783) is 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium.
What is the SMILES notation for 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium?
The canonical SMILES for 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium is CCC(C)(C)C(=O)NCCC[N+](C)(C)C/C=C\[N+](C)(C)C.
What is the InChIKey of 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium?
The InChIKey is YORFGVNXNCQBPF-QBFSEMIESA-O. The full InChI is InChI=1S/C17H36N3O/c1-9-17(2,3)16(21)18-12-10-14-20(7,8)15-11-13-19(4,5)6/h11,13H,9-10,12,14-15H2,1-8H3/q+1/p+1/b13-11-.
What are the key properties of 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium?
3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium has a molecular weight of 299.50 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoylamino)propyl-dimethyl-[(Z)-3-(trimethylazaniumyl)prop-2-enyl]azanium is sourced from PubChem (CID 134452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).