acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene

C42H50N4O9S — CID 143947709

About acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene

acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene (PubChem CID 143947709) has the molecular formula C42H50N4O9S and a molecular weight of 786.95 g/mol. Its IUPAC name is acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene.

Molecular Properties

• Compound Name: acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene
• PubChem CID: 143947709
• Molecular Formula: C42H50N4O9S
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.33
• IUPAC Name: acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene
• SMILES: C#C.C#C.COc1ccc(C)cc1OC.Cc1ccccc1.Cc1cccs1.O=C1CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN1
• InChI: InChI=1S/C17H20N4O7.C9H12O2.C7H8.C5H6S.2C2H2/c22-13-6-18-14(23)7-20-16(25)9-28-11-3-1-10(2-4-11)5-12(17(26)27)21-15(24)8-19-13;1-7-4-5-8(10-2)9(6-7)11-3;1-7-5-3-2-4-6-7;1-5-3-2-4-6-5;2*1-2/h1-4,12H,5-9H2,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27);4-6H,1-3H3;2-6H,1H3;2-4H,1H3;2*1-2H/t12-;;;;;/m0...../s1
• InChIKey: SEZHQMVUNFVBCM-SXZTZMMXSA-N
• XLogP: 4.10
• TPSA: 181.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene?

The IUPAC name of acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene (CID 143947709) is acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene.

What is the SMILES notation for acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene?

The canonical SMILES for acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene is C#C.C#C.COc1ccc(C)cc1OC.Cc1ccccc1.Cc1cccs1.O=C1CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN1.

What is the InChIKey of acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene?

The InChIKey is SEZHQMVUNFVBCM-SXZTZMMXSA-N. The full InChI is InChI=1S/C17H20N4O7.C9H12O2.C7H8.C5H6S.2C2H2/c22-13-6-18-14(23)7-20-16(25)9-28-11-3-1-10(2-4-11)5-12(17(26)27)21-15(24)8-19-13;1-7-4-5-8(10-2)9(6-7)11-3;1-7-5-3-2-4-6-7;1-5-3-2-4-6-5;2*1-2/h1-4,12H,5-9H2,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27);4-6H,1-3H3;2-6H,1H3;2-4H,1H3;2*1-2H/t12-;;;;;/m0...../s1.

What are the key properties of acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene?

acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene has a molecular weight of 786.95 g/mol, XLogP of 4.10, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene is sourced from PubChem (CID 143947709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).