(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene

C12H24NO4+ — CID 59920285

IUPAC(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene
SMILESC1=C\COCCOCC[NH2+]CCOCCOC/1
InChIInChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2/p+1/b2-1-
InChIKeyMXBOFNAJEHTBGJ-UPHRSURJSA-O
MW246.33 g/mol
LogP-0.81
Rot. Bonds

About (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene

(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene (PubChem CID 59920285) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene.

Molecular Properties

Compound Name(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene
PubChem CID59920285
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene
SMILESC1=C\COCCOCC[NH2+]CCOCCOC/1
InChIInChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2/p+1/b2-1-
InChIKeyMXBOFNAJEHTBGJ-UPHRSURJSA-O
XLogP-0.81
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?
The IUPAC name of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene (CID 59920285) is (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene.
What is the SMILES notation for (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?
The canonical SMILES for (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene is C1=C\COCCOCC[NH2+]CCOCCOC/1.
What is the InChIKey of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?
The InChIKey is MXBOFNAJEHTBGJ-UPHRSURJSA-O. The full InChI is InChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2/p+1/b2-1-.
What are the key properties of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?
(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene has a molecular weight of 246.33 g/mol, XLogP of -0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene is sourced from PubChem (CID 59920285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).