sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)

C33H54N3NaO9-2 — CID 139028557

IUPACsodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)
SMILESCOC1CN(C2CCC(C(=O)[O-])CC2)C1.COC1CN(C2CCC(C(=O)[O-])CC2)C1.COC1CN(C2CCC(C(=O)[O-])CC2)C1.[Na+]
InChIInChI=1S/3C11H19NO3.Na/c3*1-15-10-6-12(7-10)9-4-2-8(3-5-9)11(13)14;/h3*8-10H,2-7H2,1H3,(H,13,14);/q;;;+1/p-3
InChIKeyPCXIUNCZXBTBIH-UHFFFAOYSA-K
MW659.80 g/mol
LogP-4.12
Rot. Bonds9

About sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)

sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate) (PubChem CID 139028557) has the molecular formula C33H54N3NaO9-2 and a molecular weight of 659.80 g/mol. Its IUPAC name is sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate).

Molecular Properties

Compound Namesodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)
PubChem CID139028557
Molecular FormulaC33H54N3NaO9-2
Molecular Weight659.80 g/mol
Exact Mass659.38
IUPAC Namesodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)
SMILESCOC1CN(C2CCC(C(=O)[O-])CC2)C1.COC1CN(C2CCC(C(=O)[O-])CC2)C1.COC1CN(C2CCC(C(=O)[O-])CC2)C1.[Na+]
InChIInChI=1S/3C11H19NO3.Na/c3*1-15-10-6-12(7-10)9-4-2-8(3-5-9)11(13)14;/h3*8-10H,2-7H2,1H3,(H,13,14);/q;;;+1/p-3
InChIKeyPCXIUNCZXBTBIH-UHFFFAOYSA-K
XLogP-4.12
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.80
LogP ≤ 5-4.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)?
The IUPAC name of sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate) (CID 139028557) is sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate).
What is the SMILES notation for sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)?
The canonical SMILES for sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate) is COC1CN(C2CCC(C(=O)[O-])CC2)C1.COC1CN(C2CCC(C(=O)[O-])CC2)C1.COC1CN(C2CCC(C(=O)[O-])CC2)C1.[Na+].
What is the InChIKey of sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)?
The InChIKey is PCXIUNCZXBTBIH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H19NO3.Na/c3*1-15-10-6-12(7-10)9-4-2-8(3-5-9)11(13)14;/h3*8-10H,2-7H2,1H3,(H,13,14);/q;;;+1/p-3.
What are the key properties of sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate)?
sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate) has a molecular weight of 659.80 g/mol, XLogP of -4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tris(4-(3-methoxyazetidin-1-yl)cyclohexane-1-carboxylate) is sourced from PubChem (CID 139028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).