(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

About (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942460) has the molecular formula C22H31N6O2S+ and a molecular weight of 443.60 g/mol. Its IUPAC name is (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name	(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID	11942460
Molecular Formula	C22H31N6O2S+
Molecular Weight	443.60 g/mol
Exact Mass	443.22
IUPAC Name	(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILES	CC(=O)NCCNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChI	InChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)/p+1/t17-,19-,21+/m1/s1
InChIKey	GGVUMNRVZYUWIY-QFUCXCTJSA-O
XLogP	0.12
TPSA	93.35 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942460) is (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is CC(=O)NCCNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1.

What is the InChIKey of (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is GGVUMNRVZYUWIY-QFUCXCTJSA-O. The full InChI is InChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)/p+1/t17-,19-,21+/m1/s1.

What are the key properties of (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?

(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).