2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine

C18H30N7+3 — CID 88562344

IUPAC2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
SMILESC[n+]1ccn(CCN(CCn2cc[n+](C)c2)CCn2cc[n+](C)c2)c1
InChIInChI=1S/C18H30N7/c1-19-4-7-23(16-19)13-10-22(11-14-24-8-5-20(2)17-24)12-15-25-9-6-21(3)18-25/h4-9,16-18H,10-15H2,1-3H3/q+3
InChIKeyHRHOPWOXBYDNQK-UHFFFAOYSA-N
MW344.49 g/mol
LogP-0.73
Rot. Bonds9

About 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine

2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine (PubChem CID 88562344) has the molecular formula C18H30N7+3 and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
PubChem CID88562344
Molecular FormulaC18H30N7+3
Molecular Weight344.49 g/mol
Exact Mass344.25
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
SMILESC[n+]1ccn(CCN(CCn2cc[n+](C)c2)CCn2cc[n+](C)c2)c1
InChIInChI=1S/C18H30N7/c1-19-4-7-23(16-19)13-10-22(11-14-24-8-5-20(2)17-24)12-15-25-9-6-21(3)18-25/h4-9,16-18H,10-15H2,1-3H3/q+3
InChIKeyHRHOPWOXBYDNQK-UHFFFAOYSA-N
XLogP-0.73
TPSA29.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
CID 56954175
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
CID 155683102
2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
CID 102151988
N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride
CID 138634804
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
CID 11187159
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine (CID 88562344) is 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine is C[n+]1ccn(CCN(CCn2cc[n+](C)c2)CCn2cc[n+](C)c2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine?
The InChIKey is HRHOPWOXBYDNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N7/c1-19-4-7-23(16-19)13-10-22(11-14-24-8-5-20(2)17-24)12-15-25-9-6-21(3)18-25/h4-9,16-18H,10-15H2,1-3H3/q+3.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine?
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine has a molecular weight of 344.49 g/mol, XLogP of -0.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine is sourced from PubChem (CID 88562344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).