trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium

C15H36N3O3+3 — CID 88622121

IUPACtrimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium
SMILESC[N+](C)(C)C1C(O)C([N+](C)(C)C)C(O)C([N+](C)(C)C)C1O
InChIInChI=1S/C15H36N3O3/c1-16(2,3)10-13(19)11(17(4,5)6)15(21)12(14(10)20)18(7,8)9/h10-15,19-21H,1-9H3/q+3
InChIKeyNQEJTOOSPLDWEB-UHFFFAOYSA-N
MW306.47 g/mol
LogP-1.69
Rot. Bonds3

About trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium

trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium (PubChem CID 88622121) has the molecular formula C15H36N3O3+3 and a molecular weight of 306.47 g/mol. Its IUPAC name is trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium
PubChem CID88622121
Molecular FormulaC15H36N3O3+3
Molecular Weight306.47 g/mol
Exact Mass306.27
IUPAC Nametrimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium
SMILESC[N+](C)(C)C1C(O)C([N+](C)(C)C)C(O)C([N+](C)(C)C)C1O
InChIInChI=1S/C15H36N3O3/c1-16(2,3)10-13(19)11(17(4,5)6)15(21)12(14(10)20)18(7,8)9/h10-15,19-21H,1-9H3/q+3
InChIKeyNQEJTOOSPLDWEB-UHFFFAOYSA-N
XLogP-1.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium?
The IUPAC name of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium (CID 88622121) is trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium.
What is the SMILES notation for trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium?
The canonical SMILES for trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium is C[N+](C)(C)C1C(O)C([N+](C)(C)C)C(O)C([N+](C)(C)C)C1O.
What is the InChIKey of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium?
The InChIKey is NQEJTOOSPLDWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H36N3O3/c1-16(2,3)10-13(19)11(17(4,5)6)15(21)12(14(10)20)18(7,8)9/h10-15,19-21H,1-9H3/q+3.
What are the key properties of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium?
trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium has a molecular weight of 306.47 g/mol, XLogP of -1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium is sourced from PubChem (CID 88622121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).