6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

About 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2025898) has the molecular formula C23H25N6O2+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name	6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID	2025898
Molecular Formula	C23H25N6O2+
Molecular Weight	417.49 g/mol
Exact Mass	417.20
IUPAC Name	6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILES	CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](Cc2cccnc2)c1N
InChI	InChI=1S/C23H24N6O2/c1-3-4-10-26-22(30)17-12-18-21(27-20-15(2)7-6-11-28(20)23(18)31)29(19(17)24)14-16-8-5-9-25-13-16/h5-9,11-13,24H,3-4,10,14H2,1-2H3,(H,26,30)/p+1
InChIKey	YBKQOWQTXAYIGN-UHFFFAOYSA-O
XLogP	2.00
TPSA	106.26 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The IUPAC name of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2025898) is 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

What is the SMILES notation for 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The canonical SMILES for 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](Cc2cccnc2)c1N.

What is the InChIKey of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The InChIKey is YBKQOWQTXAYIGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N6O2/c1-3-4-10-26-22(30)17-12-18-21(27-20-15(2)7-6-11-28(20)23(18)31)29(19(17)24)14-16-8-5-9-25-13-16/h5-9,11-13,24H,3-4,10,14H2,1-2H3,(H,26,30)/p+1.

What are the key properties of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2025898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).