6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate

C18H32N2O4 — CID 140998578

IUPAC6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate
SMILESCC1CN1C(C)C(=O)OCCCCCCOC(=O)C(C)N1CC1C
InChIInChI=1S/C18H32N2O4/c1-13-11-19(13)15(3)17(21)23-9-7-5-6-8-10-24-18(22)16(4)20-12-14(20)2/h13-16H,5-12H2,1-4H3
InChIKeyJCJFRASNPMMUKT-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.82
Rot. Bonds11

About 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate

6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate (PubChem CID 140998578) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate.

Molecular Properties

Compound Name6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate
PubChem CID140998578
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate
SMILESCC1CN1C(C)C(=O)OCCCCCCOC(=O)C(C)N1CC1C
InChIInChI=1S/C18H32N2O4/c1-13-11-19(13)15(3)17(21)23-9-7-5-6-8-10-24-18(22)16(4)20-12-14(20)2/h13-16H,5-12H2,1-4H3
InChIKeyJCJFRASNPMMUKT-UHFFFAOYSA-N
XLogP1.82
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R)-2,4-dimethylpiperazin-1-yl]propanoate
CID 135240223
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 82358740
3-trimethoxysilylpropyl 2-methyl-3-(2-methylaziridin-1-yl)propanoate
CID 59135525
butyl 2-[2-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 111461966
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methylhexanoate
CID 20682052
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate?
The IUPAC name of 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate (CID 140998578) is 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate.
What is the SMILES notation for 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate?
The canonical SMILES for 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate is CC1CN1C(C)C(=O)OCCCCCCOC(=O)C(C)N1CC1C.
What is the InChIKey of 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate?
The InChIKey is JCJFRASNPMMUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-13-11-19(13)15(3)17(21)23-9-7-5-6-8-10-24-18(22)16(4)20-12-14(20)2/h13-16H,5-12H2,1-4H3.
What are the key properties of 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate?
6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate has a molecular weight of 340.46 g/mol, XLogP of 1.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylaziridin-1-yl)propanoyloxy]hexyl 2-(2-methylaziridin-1-yl)propanoate is sourced from PubChem (CID 140998578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).