N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide

C29H31IN4O — CID 158561279

About N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide

N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide (PubChem CID 158561279) has the molecular formula C29H31IN4O and a molecular weight of 578.50 g/mol. Its IUPAC name is N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide
• PubChem CID: 158561279
• Molecular Formula: C29H31IN4O
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide
• SMILES: CCN(CC)Cc1ccc(C2=C/C(=C\c3nc4c(ccc[n+]4C)o3)c3ccccc3N2C)cc1.[I-]
• InChI: InChI=1S/C29H31N4O.HI/c1-5-33(6-2)20-21-13-15-22(16-14-21)26-18-23(24-10-7-8-11-25(24)32(26)4)19-28-30-29-27(34-28)12-9-17-31(29)3;/h7-19H,5-6,20H2,1-4H3;1H/q+1;/p-1
• InChIKey: UZUIRTKJOILENI-UHFFFAOYSA-M
• XLogP: 2.53
• TPSA: 36.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide?

The IUPAC name of N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide (CID 158561279) is N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide.

What is the SMILES notation for N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide?

The canonical SMILES for N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide is CCN(CC)Cc1ccc(C2=C/C(=C\c3nc4c(ccc[n+]4C)o3)c3ccccc3N2C)cc1.[I-].

What is the InChIKey of N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide?

The InChIKey is UZUIRTKJOILENI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N4O.HI/c1-5-33(6-2)20-21-13-15-22(16-14-21)26-18-23(24-10-7-8-11-25(24)32(26)4)19-28-30-29-27(34-28)12-9-17-31(29)3;/h7-19H,5-6,20H2,1-4H3;1H/q+1;/p-1.

What are the key properties of N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide?

N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide has a molecular weight of 578.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide is sourced from PubChem (CID 158561279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).