1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide

C2H9N3O10 — CID 175508543

IUPAC1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide
SMILES[O-][N+](O)(O)CC(O)([N+]([O-])(O)O)[N+]([O-])(O)O
InChIInChI=1S/C2H9N3O10/c6-2(4(10,11)12,5(13,14)15)1-3(7,8)9/h6-8,10-11,13-14H,1H2
InChIKeyOFSODZWHHGBDSY-UHFFFAOYSA-N
MW235.10 g/mol
LogP-2.09
Rot. Bonds4

About 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide

1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide (PubChem CID 175508543) has the molecular formula C2H9N3O10 and a molecular weight of 235.10 g/mol. Its IUPAC name is 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide.

Molecular Properties

Compound Name1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide
PubChem CID175508543
Molecular FormulaC2H9N3O10
Molecular Weight235.10 g/mol
Exact Mass235.03
IUPAC Name1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide
SMILES[O-][N+](O)(O)CC(O)([N+]([O-])(O)O)[N+]([O-])(O)O
InChIInChI=1S/C2H9N3O10/c6-2(4(10,11)12,5(13,14)15)1-3(7,8)9/h6-8,10-11,13-14H,1H2
InChIKeyOFSODZWHHGBDSY-UHFFFAOYSA-N
XLogP-2.09
TPSA210.79 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.10
LogP ≤ 5-2.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide?
The IUPAC name of 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide (CID 175508543) is 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide.
What is the SMILES notation for 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide?
The canonical SMILES for 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide is [O-][N+](O)(O)CC(O)([N+]([O-])(O)O)[N+]([O-])(O)O.
What is the InChIKey of 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide?
The InChIKey is OFSODZWHHGBDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H9N3O10/c6-2(4(10,11)12,5(13,14)15)1-3(7,8)9/h6-8,10-11,13-14H,1H2.
What are the key properties of 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide?
1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide has a molecular weight of 235.10 g/mol, XLogP of -2.09, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,1-N',1-N',2-N,2-N,1-heptahydroxyethane-1,1,2-triamine oxide is sourced from PubChem (CID 175508543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).