ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate

C17H38N2O2S2 — CID 178108047

IUPACethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate
SMILESCC.CC.CCCCCSSCCOC(=O)NC1CCN(C)C1
InChIInChI=1S/C13H26N2O2S2.2C2H6/c1-3-4-5-9-18-19-10-8-17-13(16)14-12-6-7-15(2)11-12;2*1-2/h12H,3-11H2,1-2H3,(H,14,16);2*1-2H3
InChIKeyKJGQUXLPHFIRNN-UHFFFAOYSA-N
MW366.64 g/mol
LogP5.04
Rot. Bonds9

About ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate

ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate (PubChem CID 178108047) has the molecular formula C17H38N2O2S2 and a molecular weight of 366.64 g/mol. Its IUPAC name is ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Nameethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate
PubChem CID178108047
Molecular FormulaC17H38N2O2S2
Molecular Weight366.64 g/mol
Exact Mass366.24
IUPAC Nameethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate
SMILESCC.CC.CCCCCSSCCOC(=O)NC1CCN(C)C1
InChIInChI=1S/C13H26N2O2S2.2C2H6/c1-3-4-5-9-18-19-10-8-17-13(16)14-12-6-7-15(2)11-12;2*1-2/h12H,3-11H2,1-2H3,(H,14,16);2*1-2H3
InChIKeyKJGQUXLPHFIRNN-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(1-methylpyrrolidin-3-yl)carbamate
CID 61355543
N-(1-methylpyrrolidin-3-yl)butanamide
CID 18723360
2-hydroxyethyl N-(1-butylpiperidin-4-yl)carbamate
CID 79345508
ethane;methoxymethane;N-(1-methylpyrrolidin-3-yl)acetamide
CID 169257856
ethyl N-(1-methylpiperidin-4-yl)carbamate
CID 58960911
N-[(3R)-1-methylpyrrolidin-3-yl]-2-propylpentanamide
CID 167206837
butyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 108565971
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
2-[[(2S)-2-ethylhexyl]disulfanyl]ethyl N-[(3R)-1-[2-[2-[[(2S)-2-ethylhexyl]disulfanyl]ethoxycarbonylamino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 178108062
2-amino-2-ethyl-N-(1-methylpyrrolidin-3-yl)butanamide
CID 79814600
2-methoxy-N-[(3R)-1-methylpyrrolidin-3-yl]acetamide
CID 90442595

Frequently Asked Questions

What is the IUPAC name of ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate?
The IUPAC name of ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate (CID 178108047) is ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate?
The canonical SMILES for ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate is CC.CC.CCCCCSSCCOC(=O)NC1CCN(C)C1.
What is the InChIKey of ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate?
The InChIKey is KJGQUXLPHFIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2.2C2H6/c1-3-4-5-9-18-19-10-8-17-13(16)14-12-6-7-15(2)11-12;2*1-2/h12H,3-11H2,1-2H3,(H,14,16);2*1-2H3.
What are the key properties of ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate?
ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate has a molecular weight of 366.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(pentyldisulfanyl)ethyl N-(1-methylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 178108047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).