1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium

C17H27N6+3 — CID 132509484

IUPAC1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCn2cc[n+](CCCn3cc[n+](C)c3)c2)c1
InChIInChI=1S/C17H27N6/c1-18-9-11-20(15-18)5-3-7-22-13-14-23(17-22)8-4-6-21-12-10-19(2)16-21/h9-17H,3-8H2,1-2H3/q+3
InChIKeyBDTLJYGQENUOAX-UHFFFAOYSA-N
MW315.45 g/mol
LogP0.21
Rot. Bonds8

About 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium

1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium (PubChem CID 132509484) has the molecular formula C17H27N6+3 and a molecular weight of 315.45 g/mol. Its IUPAC name is 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
PubChem CID132509484
Molecular FormulaC17H27N6+3
Molecular Weight315.45 g/mol
Exact Mass315.23
IUPAC Name1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCn2cc[n+](CCCn3cc[n+](C)c3)c2)c1
InChIInChI=1S/C17H27N6/c1-18-9-11-20(15-18)5-3-7-22-13-14-23(17-22)8-4-6-21-12-10-19(2)16-21/h9-17H,3-8H2,1-2H3/q+3
InChIKeyBDTLJYGQENUOAX-UHFFFAOYSA-N
XLogP0.21
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium?
The IUPAC name of 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium (CID 132509484) is 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium.
What is the SMILES notation for 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium?
The canonical SMILES for 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium is C[n+]1ccn(CCCn2cc[n+](CCCn3cc[n+](C)c3)c2)c1.
What is the InChIKey of 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium?
The InChIKey is BDTLJYGQENUOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6/c1-18-9-11-20(15-18)5-3-7-22-13-14-23(17-22)8-4-6-21-12-10-19(2)16-21/h9-17H,3-8H2,1-2H3/q+3.
What are the key properties of 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium?
1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium has a molecular weight of 315.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium is sourced from PubChem (CID 132509484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).