2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium

C7H21N5O5+2 — CID 163839343

IUPAC2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium
SMILESCN1ON(C)O[N+](C)(C)ON(C)O[N+](C)(C)O1
InChIInChI=1S/C7H21N5O5/c1-8-13-9(2)15-12(6,7)17-10(3)16-11(4,5)14-8/h1-7H3/q+2
InChIKeyKHVWNCYNALZGOJ-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.82
Rot. Bonds

About 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium

2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium (PubChem CID 163839343) has the molecular formula C7H21N5O5+2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium.

Molecular Properties

Compound Name2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium
PubChem CID163839343
Molecular FormulaC7H21N5O5+2
Molecular Weight255.28 g/mol
Exact Mass255.15
IUPAC Name2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium
SMILESCN1ON(C)O[N+](C)(C)ON(C)O[N+](C)(C)O1
InChIInChI=1S/C7H21N5O5/c1-8-13-9(2)15-12(6,7)17-10(3)16-11(4,5)14-8/h1-7H3/q+2
InChIKeyKHVWNCYNALZGOJ-UHFFFAOYSA-N
XLogP-0.82
TPSA55.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium?
The IUPAC name of 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium (CID 163839343) is 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium.
What is the SMILES notation for 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium?
The canonical SMILES for 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium is CN1ON(C)O[N+](C)(C)ON(C)O[N+](C)(C)O1.
What is the InChIKey of 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium?
The InChIKey is KHVWNCYNALZGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H21N5O5/c1-8-13-9(2)15-12(6,7)17-10(3)16-11(4,5)14-8/h1-7H3/q+2.
What are the key properties of 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium?
2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium has a molecular weight of 255.28 g/mol, XLogP of -0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6,8,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentazecane-2,6-diium is sourced from PubChem (CID 163839343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).