Package name: 12-azaniumyldodecylazanium

Package ID: 542
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:15
Modified at 2016-09-03 23:05:15


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:05:15 | Modified at 2016-09-03 23:05:15 | [download zip]
Type Description Hash (SHA1)
Topology 297-ion-1.itp f4016f24372eebf5431f2925e40b89573eb10ef0
Structure 297-ion-1.pdb 1598d48eca23464fbc2ae5268ac3d5841d30192a

Compound details

Ligand code 297
Molecule identifier 4445B2E75583FB8C
Displayed name 12-azaniumyldodecylazanium
Canonical IUPAC name 12-azaniumyldodecylazanium
Formula C12H30N2
Molecular weight 202.38
Charge 2
Number of atoms 44
PubChem CID 5255535
Other names 12-azaniumyldodecylazanium • 12-azaniumyldodecylammonium • 12-ammoniododecylammonium • ZINC01685531


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (