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

C22H47Br2N3O — CID 88756329

IUPAC4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide
SMILESCCCCCCCCC=CC(=O)N[N+](C)(C)CCCC[N+](C)(C)CCC.[Br-].[Br-]
InChIInChI=1S/C22H46N3O.2BrH/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;2*1H/q+1;;/p-1
InChIKeyKWCKRDKYSZNXKU-UHFFFAOYSA-M
MW529.45 g/mol
LogP-1.32
Rot. Bonds16

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

4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide (PubChem CID 88756329) has the molecular formula C22H47Br2N3O and a molecular weight of 529.45 g/mol. Its IUPAC name is 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide.

Molecular Properties

Compound Name4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide
PubChem CID88756329
Molecular FormulaC22H47Br2N3O
Molecular Weight529.45 g/mol
Exact Mass527.21
IUPAC Name4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide
SMILESCCCCCCCCC=CC(=O)N[N+](C)(C)CCCC[N+](C)(C)CCC.[Br-].[Br-]
InChIInChI=1S/C22H46N3O.2BrH/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;2*1H/q+1;;/p-1
InChIKeyKWCKRDKYSZNXKU-UHFFFAOYSA-M
XLogP-1.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 5-1.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide?
The IUPAC name of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide (CID 88756329) is 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide.
What is the SMILES notation for 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide?
The canonical SMILES for 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide is CCCCCCCCC=CC(=O)N[N+](C)(C)CCCC[N+](C)(C)CCC.[Br-].[Br-].
What is the InChIKey of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide?
The InChIKey is KWCKRDKYSZNXKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N3O.2BrH/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;2*1H/q+1;;/p-1.
What are the key properties of 4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide?
4-[dimethyl(propyl)azaniumyl]butyl-dimethyl-(undec-2-enoylamino)azanium dibromide has a molecular weight of 529.45 g/mol, XLogP of -1.32, 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 dibromide is sourced from PubChem (CID 88756329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).