2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid

C14H26N2O10 — CID 19822395

IUPAC2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid
SMILESNC1(C(=O)O)OCCOCCOCCOCCOCCOC1(N)C(=O)O
InChIInChI=1S/C14H26N2O10/c15-13(11(17)18)14(16,12(19)20)26-10-8-24-6-4-22-2-1-21-3-5-23-7-9-25-13/h1-10,15-16H2,(H,17,18)(H,19,20)
InChIKeyBUDGRVSUUJHPAR-UHFFFAOYSA-N
MW382.37 g/mol
LogP-2.42
Rot. Bonds2

About 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid

2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid (PubChem CID 19822395) has the molecular formula C14H26N2O10 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid
PubChem CID19822395
Molecular FormulaC14H26N2O10
Molecular Weight382.37 g/mol
Exact Mass382.16
IUPAC Name2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid
SMILESNC1(C(=O)O)OCCOCCOCCOCCOCCOC1(N)C(=O)O
InChIInChI=1S/C14H26N2O10/c15-13(11(17)18)14(16,12(19)20)26-10-8-24-6-4-22-2-1-21-3-5-23-7-9-25-13/h1-10,15-16H2,(H,17,18)(H,19,20)
InChIKeyBUDGRVSUUJHPAR-UHFFFAOYSA-N
XLogP-2.42
TPSA182.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid?
The IUPAC name of 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid (CID 19822395) is 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid.
What is the SMILES notation for 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid?
The canonical SMILES for 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid is NC1(C(=O)O)OCCOCCOCCOCCOCCOC1(N)C(=O)O.
What is the InChIKey of 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid?
The InChIKey is BUDGRVSUUJHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O10/c15-13(11(17)18)14(16,12(19)20)26-10-8-24-6-4-22-2-1-21-3-5-23-7-9-25-13/h1-10,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid?
2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid has a molecular weight of 382.37 g/mol, XLogP of -2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid is sourced from PubChem (CID 19822395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).