3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine

C22H46N4O3S — CID 178035165

IUPAC3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine
SMILESC#CCCC1(CCOS(C)(C)CCCOC(N)=O)N=N1.CC.CC.CN1CCCC1
InChIInChI=1S/C13H23N3O3S.C5H11N.2C2H6/c1-4-5-7-13(15-16-13)8-10-19-20(2,3)11-6-9-18-12(14)17;1-6-4-2-3-5-6;2*1-2/h1H,5-11H2,2-3H3,(H2,14,17);2-5H2,1H3;2*1-2H3
InChIKeyKPCAIWPBMVBFJM-UHFFFAOYSA-N
MW446.70 g/mol
LogP5.20
Rot. Bonds10

About 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine

3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine (PubChem CID 178035165) has the molecular formula C22H46N4O3S and a molecular weight of 446.70 g/mol. Its IUPAC name is 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine.

Molecular Properties

Compound Name3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine
PubChem CID178035165
Molecular FormulaC22H46N4O3S
Molecular Weight446.70 g/mol
Exact Mass446.33
IUPAC Name3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine
SMILESC#CCCC1(CCOS(C)(C)CCCOC(N)=O)N=N1.CC.CC.CN1CCCC1
InChIInChI=1S/C13H23N3O3S.C5H11N.2C2H6/c1-4-5-7-13(15-16-13)8-10-19-20(2,3)11-6-9-18-12(14)17;1-6-4-2-3-5-6;2*1-2/h1H,5-11H2,2-3H3,(H2,14,17);2-5H2,1H3;2*1-2H3
InChIKeyKPCAIWPBMVBFJM-UHFFFAOYSA-N
XLogP5.20
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 178035149
2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate
CID 146168119
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate
CID 175230560
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
4-tert-butyldodec-11-ynyl carbamate
CID 170982919
2-(1-methylpiperidin-4-yl)ethyl carbamate
CID 141210995
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine?
The IUPAC name of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine (CID 178035165) is 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine.
What is the SMILES notation for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine?
The canonical SMILES for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine is C#CCCC1(CCOS(C)(C)CCCOC(N)=O)N=N1.CC.CC.CN1CCCC1.
What is the InChIKey of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine?
The InChIKey is KPCAIWPBMVBFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S.C5H11N.2C2H6/c1-4-5-7-13(15-16-13)8-10-19-20(2,3)11-6-9-18-12(14)17;1-6-4-2-3-5-6;2*1-2/h1H,5-11H2,2-3H3,(H2,14,17);2-5H2,1H3;2*1-2H3.
What are the key properties of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine?
3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine has a molecular weight of 446.70 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine is sourced from PubChem (CID 178035165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).