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

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

6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2001013) has the molecular formula C24H24N5O4+ and a molecular weight of 446.49 g/mol. Its IUPAC name is 6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-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-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID	2001013
Molecular Formula	C24H24N5O4+
Molecular Weight	446.49 g/mol
Exact Mass	446.18
IUPAC Name	6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILES	CCC[n+]1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChI	InChI=1S/C24H23N5O4/c1-3-8-28-20(25)16(23(30)26-12-15-6-7-18-19(10-15)33-13-32-18)11-17-22(28)27-21-14(2)5-4-9-29(21)24(17)31/h4-7,9-11,25H,3,8,12-13H2,1-2H3,(H,26,30)/p+1
InChIKey	IRFNUUFXOSNMJP-UHFFFAOYSA-O
XLogP	2.09
TPSA	111.83 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'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-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-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-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2001013) is 6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-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-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-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-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCC[n+]1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21.

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

The InChIKey is IRFNUUFXOSNMJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N5O4/c1-3-8-28-20(25)16(23(30)26-12-15-6-7-18-19(10-15)33-13-32-18)11-17-22(28)27-21-14(2)5-4-9-29(21)24(17)31/h4-7,9-11,25H,3,8,12-13H2,1-2H3,(H,26,30)/p+1.

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

6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-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 446.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-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 2001013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).