acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde

C57H80N8O2 — CID 143848604

About acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde

acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde (PubChem CID 143848604) has the molecular formula C57H80N8O2 and a molecular weight of 909.32 g/mol. Its IUPAC name is acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde.

Molecular Properties

• Compound Name: acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde
• PubChem CID: 143848604
• Molecular Formula: C57H80N8O2
• Molecular Weight: 909.32 g/mol
• Exact Mass: 908.64
• IUPAC Name: acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde
• SMILES: C#C.C=N/C(C)=C(\NCCNCCC)c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CC)[nH]c3C)cc2)cc1.CC.CCNCC.O=CCc1ccccc1
• InChI: InChI=1S/C41H53N7O.C8H8O.C4H11N.C2H6.C2H2/c1-7-25-43-26-27-44-37(29(4)42-6)33-21-17-31(18-22-33)32-19-23-34(24-20-32)38-30(5)45-40(46-38)36-16-13-28-48(36)41(49)39(47(8-2)9-3)35-14-11-10-12-15-35;9-7-6-8-4-2-1-3-5-8;1-3-5-4-2;2*1-2/h10-12,14-15,17-24,36,39,43-44H,6-9,13,16,25-28H2,1-5H3,(H,45,46);1-5,7H,6H2;5H,3-4H2,1-2H3;1-2H3;1-2H/b37-29-;;;;/t36-,39+;;;;/m0..../s1
• InChIKey: KIVFWTKRDPEBSK-LFMMDBRCSA-N
• XLogP: 11.10
• TPSA: 117.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.32
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde?

The IUPAC name of acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde (CID 143848604) is acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde.

What is the SMILES notation for acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde?

The canonical SMILES for acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde is C#C.C=N/C(C)=C(\NCCNCCC)c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CC)[nH]c3C)cc2)cc1.CC.CCNCC.O=CCc1ccccc1.

What is the InChIKey of acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde?

The InChIKey is KIVFWTKRDPEBSK-LFMMDBRCSA-N. The full InChI is InChI=1S/C41H53N7O.C8H8O.C4H11N.C2H6.C2H2/c1-7-25-43-26-27-44-37(29(4)42-6)33-21-17-31(18-22-33)32-19-23-34(24-20-32)38-30(5)45-40(46-38)36-16-13-28-48(36)41(49)39(47(8-2)9-3)35-14-11-10-12-15-35;9-7-6-8-4-2-1-3-5-8;1-3-5-4-2;2*1-2/h10-12,14-15,17-24,36,39,43-44H,6-9,13,16,25-28H2,1-5H3,(H,45,46);1-5,7H,6H2;5H,3-4H2,1-2H3;1-2H3;1-2H/b37-29-;;;;/t36-,39+;;;;/m0..../s1.

What are the key properties of acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde?

acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde has a molecular weight of 909.32 g/mol, XLogP of 11.10, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2R)-2-(diethylamino)-1-[(2S)-2-[5-methyl-4-[4-[4-[(Z)-2-(methylideneamino)-1-[2-(propylamino)ethylamino]prop-1-enyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;ethane;N-ethylethanamine;2-phenylacetaldehyde is sourced from PubChem (CID 143848604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).