dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium

C23H32N3O3S+ — CID 7143885

About dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium

dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium (PubChem CID 7143885) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium
• PubChem CID: 7143885
• Molecular Formula: C23H32N3O3S+
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.22
• IUPAC Name: dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium
• SMILES: CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3C[NH+](C)C)c(=O)n1C2
• InChI: InChI=1S/C23H31N3O3S/c1-4-11-30(28,29)25-13-17-12-19(16-25)22-10-9-21(23(27)26(22)14-17)20-8-6-5-7-18(20)15-24(2)3/h5-10,17,19H,4,11-16H2,1-3H3/p+1/t17-,19+/m0/s1
• InChIKey: XRXYZHLYUUHZRO-PKOBYXMFSA-O
• XLogP: 1.32
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

The IUPAC name of dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium (CID 7143885) is dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium.

What is the SMILES notation for dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

The canonical SMILES for dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium is CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3C[NH+](C)C)c(=O)n1C2.

What is the InChIKey of dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

The InChIKey is XRXYZHLYUUHZRO-PKOBYXMFSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-4-11-30(28,29)25-13-17-12-19(16-25)22-10-9-21(23(27)26(22)14-17)20-8-6-5-7-18(20)15-24(2)3/h5-10,17,19H,4,11-16H2,1-3H3/p+1/t17-,19+/m0/s1.

What are the key properties of dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium has a molecular weight of 430.59 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[[2-[(1R,9R)-6-oxo-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium is sourced from PubChem (CID 7143885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).