1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)

C86H130N8O12S2 — CID 169424448

About 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)

1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide) (PubChem CID 169424448) has the molecular formula C86H130N8O12S2 and a molecular weight of 1532.16 g/mol. Its IUPAC name is 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide).

Molecular Properties

• Compound Name: 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)
• PubChem CID: 169424448
• Molecular Formula: C86H130N8O12S2
• Molecular Weight: 1532.16 g/mol
• Exact Mass: 1530.92
• IUPAC Name: 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)
• SMILES: CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CN1CCN(C)CC1.CN1CCOCCN(C)CCOCC1.CN1CCOCCOCCN(C)CCOCCOCC1.COCCOC.COc1ccccc1OC.CSCCSC
• InChI: InChI=1S/2C20H17NO.C14H30N2O4.C10H22N2O2.C8H10O2.C6H14N2.C4H10O2.C4H10S2/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;1-15-3-7-17-11-13-19-9-5-16(2)6-10-20-14-12-18-8-4-15;1-11-3-7-13-9-5-12(2)6-10-14-8-4-11;1-9-7-5-3-4-6-8(7)10-2;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6-2/h2*3-11H,2,12H2,1H3,(H,21,22);3-14H2,1-2H3;3-10H2,1-2H3;3-6H,1-2H3;3-6H2,1-2H3;2*3-4H2,1-2H3
• InChIKey: CMNOFEFLORRKCA-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 169.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.16
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)?

The IUPAC name of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide) (CID 169424448) is 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide).

What is the SMILES notation for 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)?

The canonical SMILES for 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide) is CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CN1CCN(C)CC1.CN1CCOCCN(C)CCOCC1.CN1CCOCCOCCN(C)CCOCCOCC1.COCCOC.COc1ccccc1OC.CSCCSC.

What is the InChIKey of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)?

The InChIKey is CMNOFEFLORRKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17NO.C14H30N2O4.C10H22N2O2.C8H10O2.C6H14N2.C4H10O2.C4H10S2/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;1-15-3-7-17-11-13-19-9-5-16(2)6-10-20-14-12-18-8-4-15;1-11-3-7-13-9-5-12(2)6-10-14-8-4-11;1-9-7-5-3-4-6-8(7)10-2;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6-2/h2*3-11H,2,12H2,1H3,(H,21,22);3-14H2,1-2H3;3-10H2,1-2H3;3-6H,1-2H3;3-6H2,1-2H3;2*3-4H2,1-2H3.

What are the key properties of 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide)?

1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide) has a molecular weight of 1532.16 g/mol, XLogP of 12.61, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;4,10-dimethyl-1,7-dioxa-4,10-diazacyclododecane;1,4-dimethylpiperazine;7,16-dimethyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;bis(N-(pyren-1-ylmethyl)propanamide) is sourced from PubChem (CID 169424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).