[2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride

C11H20Cl2N2O4 — CID 139091348

IUPAC[2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride
SMILESCOC(=O)C1([NH3+])CC2(C1)CC([NH3+])(C(=O)OC)C2.[Cl-].[Cl-]
InChIInChI=1S/C11H18N2O4.2ClH/c1-16-7(14)10(12)3-9(4-10)5-11(13,6-9)8(15)17-2;;/h3-6,12-13H2,1-2H3;2*1H
InChIKeyANCLPKAYHNOPTQ-UHFFFAOYSA-N
MW315.20 g/mol
LogP-8.12
Rot. Bonds2

About [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride

[2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride (PubChem CID 139091348) has the molecular formula C11H20Cl2N2O4 and a molecular weight of 315.20 g/mol. Its IUPAC name is [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride.

Molecular Properties

Compound Name[2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride
PubChem CID139091348
Molecular FormulaC11H20Cl2N2O4
Molecular Weight315.20 g/mol
Exact Mass314.08
IUPAC Name[2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride
SMILESCOC(=O)C1([NH3+])CC2(C1)CC([NH3+])(C(=O)OC)C2.[Cl-].[Cl-]
InChIInChI=1S/C11H18N2O4.2ClH/c1-16-7(14)10(12)3-9(4-10)5-11(13,6-9)8(15)17-2;;/h3-6,12-13H2,1-2H3;2*1H
InChIKeyANCLPKAYHNOPTQ-UHFFFAOYSA-N
XLogP-8.12
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 5-8.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride?
The IUPAC name of [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride (CID 139091348) is [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride.
What is the SMILES notation for [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride?
The canonical SMILES for [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride is COC(=O)C1([NH3+])CC2(C1)CC([NH3+])(C(=O)OC)C2.[Cl-].[Cl-].
What is the InChIKey of [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride?
The InChIKey is ANCLPKAYHNOPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4.2ClH/c1-16-7(14)10(12)3-9(4-10)5-11(13,6-9)8(15)17-2;;/h3-6,12-13H2,1-2H3;2*1H.
What are the key properties of [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride?
[2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride has a molecular weight of 315.20 g/mol, XLogP of -8.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-azaniumyl-2,6-bis(methoxycarbonyl)spiro[3.3]heptan-6-yl]azanium dichloride is sourced from PubChem (CID 139091348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).