2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride

C12H18ClNO4 — CID 44723481

IUPAC2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
SMILES[Cl-].[NH3+]c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C12H17NO4.ClH/c13-10-1-2-11-12(9-10)17-8-6-15-4-3-14-5-7-16-11;/h1-2,9H,3-8,13H2;1H
InChIKeyKCSGGKBHDXXVQN-UHFFFAOYSA-N
MW275.73 g/mol
LogP-2.63
Rot. Bonds

About 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride

2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride (PubChem CID 44723481) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride.

Molecular Properties

Compound Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
PubChem CID44723481
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
SMILES[Cl-].[NH3+]c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C12H17NO4.ClH/c13-10-1-2-11-12(9-10)17-8-6-15-4-3-14-5-7-16-11;/h1-2,9H,3-8,13H2;1H
InChIKeyKCSGGKBHDXXVQN-UHFFFAOYSA-N
XLogP-2.63
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride with MolForge

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Related Compounds

17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336
dimethyl-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)silane
CID 102398924
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride?
The IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride (CID 44723481) is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride.
What is the SMILES notation for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride?
The canonical SMILES for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride is [Cl-].[NH3+]c1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride?
The InChIKey is KCSGGKBHDXXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.ClH/c13-10-1-2-11-12(9-10)17-8-6-15-4-3-14-5-7-16-11;/h1-2,9H,3-8,13H2;1H.
What are the key properties of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride?
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride has a molecular weight of 275.73 g/mol, XLogP of -2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride is sourced from PubChem (CID 44723481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).