hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate

C15H24N6Na6O12 — CID 161342189

IUPAChexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Nc1nc(N)nc(N)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H6N6.6C2H4O2.6Na/c4-1-7-2(5)9-3(6)8-1;6*1-2(3)4;;;;;;/h(H6,4,5,6,7,8,9);6*1H3,(H,3,4);;;;;;/q;;;;;;;6*+1/p-6
InChIKeyVMUVKEYGKZZMLC-UHFFFAOYSA-H
MW618.33 g/mol
LogP-26.82
Rot. Bonds

About hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate

hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate (PubChem CID 161342189) has the molecular formula C15H24N6Na6O12 and a molecular weight of 618.33 g/mol. Its IUPAC name is hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate.

Molecular Properties

Compound Namehexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate
PubChem CID161342189
Molecular FormulaC15H24N6Na6O12
Molecular Weight618.33 g/mol
Exact Mass618.08
IUPAC Namehexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Nc1nc(N)nc(N)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H6N6.6C2H4O2.6Na/c4-1-7-2(5)9-3(6)8-1;6*1-2(3)4;;;;;;/h(H6,4,5,6,7,8,9);6*1H3,(H,3,4);;;;;;/q;;;;;;;6*+1/p-6
InChIKeyVMUVKEYGKZZMLC-UHFFFAOYSA-H
XLogP-26.82
TPSA357.51 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.33
LogP ≤ 5-26.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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Related Compounds

Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 19838954
Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 71348070
Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 85726043
CID 157547635
CID 157547635
Azanium;1,3,5-triazine-2,4,6-triamine;acetate
CID 162300340

Frequently Asked Questions

What is the IUPAC name of hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate?
The IUPAC name of hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate (CID 161342189) is hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate.
What is the SMILES notation for hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate?
The canonical SMILES for hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Nc1nc(N)nc(N)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate?
The InChIKey is VMUVKEYGKZZMLC-UHFFFAOYSA-H. The full InChI is InChI=1S/C3H6N6.6C2H4O2.6Na/c4-1-7-2(5)9-3(6)8-1;6*1-2(3)4;;;;;;/h(H6,4,5,6,7,8,9);6*1H3,(H,3,4);;;;;;/q;;;;;;;6*+1/p-6.
What are the key properties of hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate?
hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate has a molecular weight of 618.33 g/mol, XLogP of -26.82, 0 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;1,3,5-triazine-2,4,6-triamine;hexaacetate is sourced from PubChem (CID 161342189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).