[2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium

C28H41N4O3S+ — CID 11866904

About [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium

[2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium (PubChem CID 11866904) has the molecular formula C28H41N4O3S+ and a molecular weight of 513.73 g/mol. Its IUPAC name is [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium
• PubChem CID: 11866904
• Molecular Formula: C28H41N4O3S+
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.29
• IUPAC Name: [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium
• SMILES: C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C[NH+](C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C28H40N4O3S/c1-17(26(35)32(6)15-19-10-8-7-9-11-19)20-12-13-28(3)14-21-24(18(2)23(28)25(20)34)30-27(36-21)29-22(33)16-31(4)5/h7-11,17-18,20,23,25,34H,12-16H2,1-6H3,(H,29,30,33)/p+1/t17-,18-,20-,23+,25-,28+/m0/s1
• InChIKey: FEPIEUJYILSJFT-UQFBBMMQSA-O
• XLogP: 2.57
• TPSA: 86.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium?

The IUPAC name of [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium (CID 11866904) is [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium is C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C[NH+](C)C)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium?

The InChIKey is FEPIEUJYILSJFT-UQFBBMMQSA-O. The full InChI is InChI=1S/C28H40N4O3S/c1-17(26(35)32(6)15-19-10-8-7-9-11-19)20-12-13-28(3)14-21-24(18(2)23(28)25(20)34)30-27(36-21)29-22(33)16-31(4)5/h7-11,17-18,20,23,25,34H,12-16H2,1-6H3,(H,29,30,33)/p+1/t17-,18-,20-,23+,25-,28+/m0/s1.

What are the key properties of [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium?

[2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium has a molecular weight of 513.73 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]amino]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 11866904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).