1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)

C79H89N3O10S2 — CID 169430980

About 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)

1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide) (PubChem CID 169430980) has the molecular formula C79H89N3O10S2 and a molecular weight of 1304.73 g/mol. Its IUPAC name is 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide).

Molecular Properties

• Compound Name: 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)
• PubChem CID: 169430980
• Molecular Formula: C79H89N3O10S2
• Molecular Weight: 1304.73 g/mol
• Exact Mass: 1303.60
• IUPAC Name: 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)
• SMILES: CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)O.CCC(=O)O.COCCOC.COc1ccccc1OC.CSCCSC.NCc1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/2C20H17NO.C17H13N.C8H10O2.C4H10O2.C4H10S2.2C3H6O2/c2*1-2-18(22)21-12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)20(15)19(13)14;18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;1-9-7-5-3-4-6-8(7)10-2;2*1-5-3-4-6-2;2*1-2-3(4)5/h2*3-11H,2,12H2,1H3,(H,21,22);1-9H,10,18H2;3-6H,1-2H3;2*3-4H2,1-2H3;2*2H2,1H3,(H,4,5)
• InChIKey: WKKILUKSAJJMFD-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 195.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.73
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)?

The IUPAC name of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide) (CID 169430980) is 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide).

What is the SMILES notation for 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)?

The canonical SMILES for 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide) is CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)O.CCC(=O)O.COCCOC.COc1ccccc1OC.CSCCSC.NCc1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)?

The InChIKey is WKKILUKSAJJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17NO.C17H13N.C8H10O2.C4H10O2.C4H10S2.2C3H6O2/c2*1-2-18(22)21-12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)20(15)19(13)14;18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;1-9-7-5-3-4-6-8(7)10-2;2*1-5-3-4-6-2;2*1-2-3(4)5/h2*3-11H,2,12H2,1H3,(H,21,22);1-9H,10,18H2;3-6H,1-2H3;2*3-4H2,1-2H3;2*2H2,1H3,(H,4,5).

What are the key properties of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)?

1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide) has a molecular weight of 1304.73 g/mol, XLogP of 17.92, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide) is sourced from PubChem (CID 169430980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).