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;methane;bis(N-(pyren-1-ylmethyl)propanamide)

C90H146N8O12S2 — CID 169425858

IUPAC1,2-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;methane;bis(N-(pyren-1-ylmethyl)propanamide)
SMILESC.C.C.C.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CN1CCN(C)CC1.CN1CCOCCN(C)CCOCC1.CN1CCOCCOCCN(C)CCOCCOCC1.COCCOC.COc1ccccc1OC.CSCCSC
InChIInChI=1S/2C20H17NO.C14H30N2O4.C10H22N2O2.C8H10O2.C6H14N2.C4H10O2.C4H10S2.4CH4/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;4*1H4
InChIKeyHVZFUHGGYRTMGK-UHFFFAOYSA-N
MW1596.34 g/mol
LogP15.15
Rot. Bonds14

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;methane;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;methane;bis(N-(pyren-1-ylmethyl)propanamide) (PubChem CID 169425858) has the molecular formula C90H146N8O12S2 and a molecular weight of 1596.34 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;methane;bis(N-(pyren-1-ylmethyl)propanamide).

Molecular Properties

Compound Name1,2-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;methane;bis(N-(pyren-1-ylmethyl)propanamide)
PubChem CID169425858
Molecular FormulaC90H146N8O12S2
Molecular Weight1596.34 g/mol
Exact Mass1595.05
IUPAC Name1,2-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;methane;bis(N-(pyren-1-ylmethyl)propanamide)
SMILESC.C.C.C.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34.CN1CCN(C)CC1.CN1CCOCCN(C)CCOCC1.CN1CCOCCOCCN(C)CCOCCOCC1.COCCOC.COc1ccccc1OC.CSCCSC
InChIInChI=1S/2C20H17NO.C14H30N2O4.C10H22N2O2.C8H10O2.C6H14N2.C4H10O2.C4H10S2.4CH4/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;4*1H4
InChIKeyHVZFUHGGYRTMGK-UHFFFAOYSA-N
XLogP15.15
TPSA169.94 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.34
LogP ≤ 515.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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;methane;bis(N-(pyren-1-ylmethyl)propanamide) with MolForge

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Related Compounds

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;methane;bis(N-(pyren-1-ylmethyl)propanamide)
CID 161073237
2-[2-[2-oxo-2-(pyren-1-ylamino)ethoxy]phenoxy]-N-pyren-1-ylacetamide;2-[4-[2-oxo-2-(pyren-1-ylamino)ethyl]piperazin-1-yl]-N-pyren-1-ylacetamide;2-[2-[2-oxo-2-(pyren-1-ylamino)ethyl]sulfanylethylsulfanyl]-N-pyren-1-ylacetamide;2-[16-[2-oxo-2-(pyren-1-ylmethylamino)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-N-(pyren-1-ylmethyl)acetamide
CID 161543718
2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide
CID 163607006
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
1,2-bis(methylsulfanyl)ethane;1,2-dimethoxybenzene;1,2-dimethoxyethane;propanoic acid;pyren-1-ylmethanamine;bis(N-(pyren-1-ylmethyl)propanamide)
CID 169430980
2-(2-Methoxyphenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9397408
2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide
CID 10723014
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[methyl(naphthalen-2-ylmethyl)amino]acetamide
CID 18088238
N-(pyren-1-ylmethyl)-2-(2,5,11,14-tetraoxa-8-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaen-8-yl)acetamide
CID 101836567

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;methane;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;methane;bis(N-(pyren-1-ylmethyl)propanamide) (CID 169425858) 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;methane;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;methane;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;methane;bis(N-(pyren-1-ylmethyl)propanamide) is C.C.C.C.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;methane;bis(N-(pyren-1-ylmethyl)propanamide)?
The InChIKey is HVZFUHGGYRTMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17NO.C14H30N2O4.C10H22N2O2.C8H10O2.C6H14N2.C4H10O2.C4H10S2.4CH4/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;4*1H4.
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;methane;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;methane;bis(N-(pyren-1-ylmethyl)propanamide) has a molecular weight of 1596.34 g/mol, XLogP of 15.15, 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;methane;bis(N-(pyren-1-ylmethyl)propanamide) is sourced from PubChem (CID 169425858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).