N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C50H45N3O5S — CID 3407779

About N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 3407779) has the molecular formula C50H45N3O5S and a molecular weight of 799.99 g/mol. Its IUPAC name is N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 3407779
• Molecular Formula: C50H45N3O5S
• Molecular Weight: 799.99 g/mol
• Exact Mass: 799.31
• IUPAC Name: N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: CN(Cc1c2ccccc2cc2ccccc12)CC1OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)OC(c2ccc(CO)cc2)C1c1ccccc1
• InChI: InChI=1S/C50H45N3O5S/c1-53(31-44-42-17-7-5-13-40(42)29-41-14-6-8-18-43(41)44)32-45-47(36-11-3-2-4-12-36)49(38-24-22-35(33-54)23-25-38)58-50(57-45)39-26-20-34(21-27-39)30-52-59(55,56)46-19-9-15-37-16-10-28-51-48(37)46/h2-29,45,47,49-50,52,54H,30-33H2,1H3
• InChIKey: DXVMKDSBBJMFBY-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.99
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 3407779) is N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is CN(Cc1c2ccccc2cc2ccccc12)CC1OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)OC(c2ccc(CO)cc2)C1c1ccccc1.

What is the InChIKey of N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is DXVMKDSBBJMFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N3O5S/c1-53(31-44-42-17-7-5-13-40(42)29-41-14-6-8-18-43(41)44)32-45-47(36-11-3-2-4-12-36)49(38-24-22-35(33-54)23-25-38)58-50(57-45)39-26-20-34(21-27-39)30-52-59(55,56)46-19-9-15-37-16-10-28-51-48(37)46/h2-29,45,47,49-50,52,54H,30-33H2,1H3.

What are the key properties of N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 799.99 g/mol, XLogP of 9.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 3407779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).