azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

C52H60Cl2IN5O13S — CID 162124952

About azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 162124952) has the molecular formula C52H60Cl2IN5O13S and a molecular weight of 1192.95 g/mol. Its IUPAC name is azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 162124952
• Molecular Formula: C52H60Cl2IN5O13S
• Molecular Weight: 1192.95 g/mol
• Exact Mass: 1191.23
• IUPAC Name: azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2OCCI)[C@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.CC1=C(C(=O)OCc2ccccc2OCCS(=O)(=O)[O-])[C@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.[NH4+]
• InChI: InChI=1S/C26H28ClIN2O5.C26H29ClN2O8S.H3N/c1-17-25(26(32)35-16-19-5-2-3-7-22(19)34-12-10-28)21(18-8-9-23(27)29-14-18)13-24(31)30(17)15-20-6-4-11-33-20;1-17-25(26(31)37-16-19-5-2-3-7-22(19)36-11-12-38(32,33)34)21(18-8-9-23(27)28-14-18)13-24(30)29(17)15-20-6-4-10-35-20;/h2-3,5,7-9,14,20-21H,4,6,10-13,15-16H2,1H3;2-3,5,7-9,14,20-21H,4,6,10-13,15-16H2,1H3,(H,32,33,34);1H3/t2*20-,21+;/m11./s1
• InChIKey: WZLQVSPATDCWOG-ORWXHEJUSA-N
• XLogP: 8.61
• TPSA: 249.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.95
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 162124952) is azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2OCCI)[C@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.CC1=C(C(=O)OCc2ccccc2OCCS(=O)(=O)[O-])[C@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.[NH4+].

What is the InChIKey of azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is WZLQVSPATDCWOG-ORWXHEJUSA-N. The full InChI is InChI=1S/C26H28ClIN2O5.C26H29ClN2O8S.H3N/c1-17-25(26(32)35-16-19-5-2-3-7-22(19)34-12-10-28)21(18-8-9-23(27)29-14-18)13-24(31)30(17)15-20-6-4-11-33-20;1-17-25(26(31)37-16-19-5-2-3-7-22(19)36-11-12-38(32,33)34)21(18-8-9-23(27)28-14-18)13-24(30)29(17)15-20-6-4-10-35-20;/h2-3,5,7-9,14,20-21H,4,6,10-13,15-16H2,1H3;2-3,5,7-9,14,20-21H,4,6,10-13,15-16H2,1H3,(H,32,33,34);1H3/t2*20-,21+;/m11./s1.

What are the key properties of azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 1192.95 g/mol, XLogP of 8.61, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;2-[2-[[(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate;[2-(2-iodoethoxy)phenyl]methyl (4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 162124952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).