N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal

C55H70N6O9 — CID 168879566

About N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal

N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal (PubChem CID 168879566) has the molecular formula C55H70N6O9 and a molecular weight of 959.20 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal.

Molecular Properties

• Compound Name: N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal
• PubChem CID: 168879566
• Molecular Formula: C55H70N6O9
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.52
• IUPAC Name: N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal
• SMILES: CCN(C)c1ccccc1C#Cc1ccccc1.CNCCC=O.CO.O=Cc1ccc(C(c2cccc(C=O)n2)N2CCOCCOCCN(Cc3cccc(C=O)n3)CCOCCOCC2)cc1
• InChI: InChI=1S/C33H40N4O7.C17H17N.C4H9NO.CH4O/c38-24-27-7-9-28(10-8-27)33(32-6-2-5-31(26-40)35-32)37-13-17-43-21-19-41-15-11-36(12-16-42-20-22-44-18-14-37)23-29-3-1-4-30(25-39)34-29;1-3-18(2)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15;1-5-3-2-4-6;1-2/h1-10,24-26,33H,11-23H2;4-12H,3H2,1-2H3;4-5H,2-3H2,1H3;2H,1H3
• InChIKey: ZEVNOMHGTXEAIY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 172.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal?

The IUPAC name of N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal (CID 168879566) is N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal.

What is the SMILES notation for N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal?

The canonical SMILES for N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal is CCN(C)c1ccccc1C#Cc1ccccc1.CNCCC=O.CO.O=Cc1ccc(C(c2cccc(C=O)n2)N2CCOCCOCCN(Cc3cccc(C=O)n3)CCOCCOCC2)cc1.

What is the InChIKey of N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal?

The InChIKey is ZEVNOMHGTXEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O7.C17H17N.C4H9NO.CH4O/c38-24-27-7-9-28(10-8-27)33(32-6-2-5-31(26-40)35-32)37-13-17-43-21-19-41-15-11-36(12-16-42-20-22-44-18-14-37)23-29-3-1-4-30(25-39)34-29;1-3-18(2)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15;1-5-3-2-4-6;1-2/h1-10,24-26,33H,11-23H2;4-12H,3H2,1-2H3;4-5H,2-3H2,1H3;2H,1H3.

What are the key properties of N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal?

N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal has a molecular weight of 959.20 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-methyl-2-(2-phenylethynyl)aniline;6-[[16-[(4-formylphenyl)-(6-formyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carbaldehyde;methanol;3-(methylamino)propanal is sourced from PubChem (CID 168879566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).