4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium

C22H47N3O+2 — CID 57261673

IUPAC4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium
SMILESCCCCCCCCC=CC(=O)N[N+](C)(C)CCCC[N+](C)(C)CCC
InChIInChI=1S/C22H46N3O/c1-7-9-10-11-12-13-14-15-18-22(26)23-25(5,6)21-17-16-20-24(3,4)19-8-2/h15,18H,7-14,16-17,19-21H2,1-6H3/q+1/p+1
InChIKeyVNLSAVFERQUSNP-UHFFFAOYSA-O
MW369.64 g/mol
LogP4.67
Rot. Bonds16

About 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium

4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium (PubChem CID 57261673) has the molecular formula C22H47N3O+2 and a molecular weight of 369.64 g/mol. Its IUPAC name is 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium.

Molecular Properties

Compound Name4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium
PubChem CID57261673
Molecular FormulaC22H47N3O+2
Molecular Weight369.64 g/mol
Exact Mass369.37
IUPAC Name4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium
SMILESCCCCCCCCC=CC(=O)N[N+](C)(C)CCCC[N+](C)(C)CCC
InChIInChI=1S/C22H46N3O/c1-7-9-10-11-12-13-14-15-18-22(26)23-25(5,6)21-17-16-20-24(3,4)19-8-2/h15,18H,7-14,16-17,19-21H2,1-6H3/q+1/p+1
InChIKeyVNLSAVFERQUSNP-UHFFFAOYSA-O
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium?
The IUPAC name of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium (CID 57261673) is 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium.
What is the SMILES notation for 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium?
The canonical SMILES for 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium is CCCCCCCCC=CC(=O)N[N+](C)(C)CCCC[N+](C)(C)CCC.
What is the InChIKey of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium?
The InChIKey is VNLSAVFERQUSNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H46N3O/c1-7-9-10-11-12-13-14-15-18-22(26)23-25(5,6)21-17-16-20-24(3,4)19-8-2/h15,18H,7-14,16-17,19-21H2,1-6H3/q+1/p+1.
What are the key properties of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium?
4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium has a molecular weight of 369.64 g/mol, XLogP of 4.67, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium is sourced from PubChem (CID 57261673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).