N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide

C52H56N4O12S+2 — CID 173031252

About N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide

N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 173031252) has the molecular formula C52H56N4O12S+2 and a molecular weight of 961.10 g/mol. Its IUPAC name is N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
• PubChem CID: 173031252
• Molecular Formula: C52H56N4O12S+2
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.36
• IUPAC Name: N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
• SMILES: COc1cc(OC)c(C=CC(c2ccc(OC)c(NC(=O)C[n+]3ccccc3)c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)C[n+]3ccccc3)c2)c(OC)c1
• InChI: InChI=1S/C52H54N4O12S/c1-61-37-29-45(65-5)39(46(30-37)66-6)17-21-49(35-15-19-43(63-3)41(27-35)53-51(57)33-55-23-11-9-12-24-55)69(59,60)50(22-18-40-47(67-7)31-38(62-2)32-48(40)68-8)36-16-20-44(64-4)42(28-36)54-52(58)34-56-25-13-10-14-26-56/h9-32,49-50H,33-34H2,1-8H3/p+2
• InChIKey: GLOXLDLXLIQGLH-UHFFFAOYSA-P
• XLogP: 7.23
• TPSA: 173.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?

The IUPAC name of N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide (CID 173031252) is N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide.

What is the SMILES notation for N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?

The canonical SMILES for N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide is COc1cc(OC)c(C=CC(c2ccc(OC)c(NC(=O)C[n+]3ccccc3)c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)C[n+]3ccccc3)c2)c(OC)c1.

What is the InChIKey of N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?

The InChIKey is GLOXLDLXLIQGLH-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H54N4O12S/c1-61-37-29-45(65-5)39(46(30-37)66-6)17-21-49(35-15-19-43(63-3)41(27-35)53-51(57)33-55-23-11-9-12-24-55)69(59,60)50(22-18-40-47(67-7)31-38(62-2)32-48(40)68-8)36-16-20-44(64-4)42(28-36)54-52(58)34-56-25-13-10-14-26-56/h9-32,49-50H,33-34H2,1-8H3/p+2.

What are the key properties of N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?

N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 961.10 g/mol, XLogP of 7.23, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 173031252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).