dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride

C11H24Cl2N2O4 — CID 22364631

IUPACdimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
SMILESCOC(=O)C(CCCN)(CCCN)C(=O)OC.Cl.Cl
InChIInChI=1S/C11H22N2O4.2ClH/c1-16-9(14)11(5-3-7-12,6-4-8-13)10(15)17-2;;/h3-8,12-13H2,1-2H3;2*1H
InChIKeyHHSONYKTUSVWKD-UHFFFAOYSA-N
MW319.23 g/mol
LogP0.64
Rot. Bonds8

About dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride

dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride (PubChem CID 22364631) has the molecular formula C11H24Cl2N2O4 and a molecular weight of 319.23 g/mol. Its IUPAC name is dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride.

Molecular Properties

Compound Namedimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
PubChem CID22364631
Molecular FormulaC11H24Cl2N2O4
Molecular Weight319.23 g/mol
Exact Mass318.11
IUPAC Namedimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
SMILESCOC(=O)C(CCCN)(CCCN)C(=O)OC.Cl.Cl
InChIInChI=1S/C11H22N2O4.2ClH/c1-16-9(14)11(5-3-7-12,6-4-8-13)10(15)17-2;;/h3-8,12-13H2,1-2H3;2*1H
InChIKeyHHSONYKTUSVWKD-UHFFFAOYSA-N
XLogP0.64
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
The IUPAC name of dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride (CID 22364631) is dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride.
What is the SMILES notation for dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
The canonical SMILES for dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride is COC(=O)C(CCCN)(CCCN)C(=O)OC.Cl.Cl.
What is the InChIKey of dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
The InChIKey is HHSONYKTUSVWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4.2ClH/c1-16-9(14)11(5-3-7-12,6-4-8-13)10(15)17-2;;/h3-8,12-13H2,1-2H3;2*1H.
What are the key properties of dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride has a molecular weight of 319.23 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride is sourced from PubChem (CID 22364631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).