N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

C23H30N3O2S+ — CID 11884413

About N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (PubChem CID 11884413) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
• PubChem CID: 11884413
• Molecular Formula: C23H30N3O2S+
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.21
• IUPAC Name: N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](CC2CCCCC2)C1)c1cccs1
• InChI: InChI=1S/C23H29N3O2S/c27-22(21-7-4-10-29-21)24-19-8-9-20-18-11-17(14-26(20)23(19)28)13-25(15-18)12-16-5-2-1-3-6-16/h4,7-10,16-18H,1-3,5-6,11-15H2,(H,24,27)/p+1/t17-,18+/m0/s1
• InChIKey: ZPDABEJTYKMKPU-ZWKOTPCHSA-O
• XLogP: 2.74
• TPSA: 55.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (CID 11884413) is N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](CC2CCCCC2)C1)c1cccs1.

What is the InChIKey of N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

The InChIKey is ZPDABEJTYKMKPU-ZWKOTPCHSA-O. The full InChI is InChI=1S/C23H29N3O2S/c27-22(21-7-4-10-29-21)24-19-8-9-20-18-11-17(14-26(20)23(19)28)13-25(15-18)12-16-5-2-1-3-6-16/h4,7-10,16-18H,1-3,5-6,11-15H2,(H,24,27)/p+1/t17-,18+/m0/s1.

What are the key properties of N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11884413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).