N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide

C46H96Br2N8 — CID 175685469

IUPACN'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide
SMILESCCCCCCCCCCCCCC1=NCC[N+]1(CCCCCC[N+]1(CCNCCN)CCN=C1CCCCCCCCCCCCC)CCNCCN.[Br-].[Br-]
InChIInChI=1S/C46H96N8.2BrH/c1-3-5-7-9-11-13-15-17-19-21-25-29-45-51-37-43-53(45,41-35-49-33-31-47)39-27-23-24-28-40-54(42-36-50-34-32-48)44-38-52-46(54)30-26-22-20-18-16-14-12-10-8-6-4-2;;/h49-50H,3-44,47-48H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMUMWHLVEBAKGST-UHFFFAOYSA-L
MW921.14 g/mol
LogP3.51
Rot. Bonds41

About N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide

N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide (PubChem CID 175685469) has the molecular formula C46H96Br2N8 and a molecular weight of 921.14 g/mol. Its IUPAC name is N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide.

Molecular Properties

Compound NameN'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide
PubChem CID175685469
Molecular FormulaC46H96Br2N8
Molecular Weight921.14 g/mol
Exact Mass918.61
IUPAC NameN'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide
SMILESCCCCCCCCCCCCCC1=NCC[N+]1(CCCCCC[N+]1(CCNCCN)CCN=C1CCCCCCCCCCCCC)CCNCCN.[Br-].[Br-]
InChIInChI=1S/C46H96N8.2BrH/c1-3-5-7-9-11-13-15-17-19-21-25-29-45-51-37-43-53(45,41-35-49-33-31-47)39-27-23-24-28-40-54(42-36-50-34-32-48)44-38-52-46(54)30-26-22-20-18-16-14-12-10-8-6-4-2;;/h49-50H,3-44,47-48H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMUMWHLVEBAKGST-UHFFFAOYSA-L
XLogP3.51
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500921.14
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide with MolForge

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Related Compounds

2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
CID 90169372
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-[1-ethyl-2-[(E)-icos-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331810
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
N-[2-[1-ethyl-2-[(E)-octadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331605
N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331107
sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
CID 172755056
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide?
The IUPAC name of N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide (CID 175685469) is N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide.
What is the SMILES notation for N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide?
The canonical SMILES for N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide is CCCCCCCCCCCCCC1=NCC[N+]1(CCCCCC[N+]1(CCNCCN)CCN=C1CCCCCCCCCCCCC)CCNCCN.[Br-].[Br-].
What is the InChIKey of N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide?
The InChIKey is MUMWHLVEBAKGST-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H96N8.2BrH/c1-3-5-7-9-11-13-15-17-19-21-25-29-45-51-37-43-53(45,41-35-49-33-31-47)39-27-23-24-28-40-54(42-36-50-34-32-48)44-38-52-46(54)30-26-22-20-18-16-14-12-10-8-6-4-2;;/h49-50H,3-44,47-48H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide?
N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide has a molecular weight of 921.14 g/mol, XLogP of 3.51, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide is sourced from PubChem (CID 175685469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).