dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium

C20H43N2O5S2+ — CID 172812109

IUPACdimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium
SMILESCN(CCCS[S+](C)C)CCOCCOCCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H43N2O5S2/c1-20(2,3)27-19(23)22(5)11-13-25-15-17-26-16-14-24-12-10-21(4)9-8-18-28-29(6)7/h8-18H2,1-7H3/q+1
InChIKeySHXHBPWAOHADPK-UHFFFAOYSA-N
MW455.71 g/mol
LogP2.75
Rot. Bonds17

About dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium

dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium (PubChem CID 172812109) has the molecular formula C20H43N2O5S2+ and a molecular weight of 455.71 g/mol. Its IUPAC name is dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium
PubChem CID172812109
Molecular FormulaC20H43N2O5S2+
Molecular Weight455.71 g/mol
Exact Mass455.26
IUPAC Namedimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium
SMILESCN(CCCS[S+](C)C)CCOCCOCCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H43N2O5S2/c1-20(2,3)27-19(23)22(5)11-13-25-15-17-26-16-14-24-12-10-21(4)9-8-18-28-29(6)7/h8-18H2,1-7H3/q+1
InChIKeySHXHBPWAOHADPK-UHFFFAOYSA-N
XLogP2.75
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.71
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 178173815
3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
CID 170906120
2-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 139578947
tert-butyl N-methyl-N-[2-[2-[2-[5-methyl-5-(methyldisulfanyl)hexoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159167986
methyl 3-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162097904
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-(2-methoxyethyl)-N-methylcarbamate;sulfur dioxide
CID 158416734
tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate
CID 158067322
tert-butyl N-[2-[(2S)-2-aminopropoxy]ethyl]-N-methylcarbamate
CID 166938037
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]-N-methylcarbamate;2-[2-(methylamino)ethoxy]ethanol
CID 158283249
tert-butyl N-methyl-N-[2-(2-penta-1,3-dien-2-yloxyethoxy)ethyl]carbamate
CID 123405533
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium?
The IUPAC name of dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium (CID 172812109) is dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium.
What is the SMILES notation for dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium?
The canonical SMILES for dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium is CN(CCCS[S+](C)C)CCOCCOCCOCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium?
The InChIKey is SHXHBPWAOHADPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N2O5S2/c1-20(2,3)27-19(23)22(5)11-13-25-15-17-26-16-14-24-12-10-21(4)9-8-18-28-29(6)7/h8-18H2,1-7H3/q+1.
What are the key properties of dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium?
dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium has a molecular weight of 455.71 g/mol, XLogP of 2.75, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[methyl-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]propylsulfanyl]sulfanium is sourced from PubChem (CID 172812109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).