acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine

C56H76N8O2 — CID 143848595

About acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine

acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine (PubChem CID 143848595) has the molecular formula C56H76N8O2 and a molecular weight of 893.28 g/mol. Its IUPAC name is acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine.

Molecular Properties

• Compound Name: acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine
• PubChem CID: 143848595
• Molecular Formula: C56H76N8O2
• Molecular Weight: 893.28 g/mol
• Exact Mass: 892.61
• IUPAC Name: acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine
• SMILES: C#C.C=N/C=C(\NCCN(C)CCC)c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C)[nH]c3C)cc2)cc1.CCN(CC)[C@@H](C=O)c1ccccc1.CCN(CC)[C@@H](C=O)c1ccccc1
• InChI: InChI=1S/C30H40N6.2C12H17NO.C2H2/c1-6-18-35(4)20-17-32-27(21-31-3)25-13-9-23(10-14-25)24-11-15-26(16-12-24)29-22(2)33-30(34-29)28-8-7-19-36(28)5;2*1-3-13(4-2)12(10-14)11-8-6-5-7-9-11;1-2/h9-16,21,28,32H,3,6-8,17-20H2,1-2,4-5H3,(H,33,34);2*5-10,12H,3-4H2,1-2H3;1-2H/b27-21-;;;/t28-;2*12-;/m000./s1
• InChIKey: PNUMLQQJUUECKM-GGFZKTJZSA-N
• XLogP: 10.54
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.28
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

The IUPAC name of acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine (CID 143848595) is acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine.

What is the SMILES notation for acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

The canonical SMILES for acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine is C#C.C=N/C=C(\NCCN(C)CCC)c1ccc(-c2ccc(-c3nc([C@@H]4CCCN4C)[nH]c3C)cc2)cc1.CCN(CC)[C@@H](C=O)c1ccccc1.CCN(CC)[C@@H](C=O)c1ccccc1.

What is the InChIKey of acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

The InChIKey is PNUMLQQJUUECKM-GGFZKTJZSA-N. The full InChI is InChI=1S/C30H40N6.2C12H17NO.C2H2/c1-6-18-35(4)20-17-32-27(21-31-3)25-13-9-23(10-14-25)24-11-15-26(16-12-24)29-22(2)33-30(34-29)28-8-7-19-36(28)5;2*1-3-13(4-2)12(10-14)11-8-6-5-7-9-11;1-2/h9-16,21,28,32H,3,6-8,17-20H2,1-2,4-5H3,(H,33,34);2*5-10,12H,3-4H2,1-2H3;1-2H/b27-21-;;;/t28-;2*12-;/m000./s1.

What are the key properties of acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine?

acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine has a molecular weight of 893.28 g/mol, XLogP of 10.54, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;bis((2R)-2-(diethylamino)-2-phenylacetaldehyde);N'-methyl-N-[(Z)-2-(methylideneamino)-1-[4-[4-[5-methyl-2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]ethenyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 143848595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).