1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine

C13H25N6+3 — CID 58084050

IUPAC1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine
SMILESC=[N+]1CC[N+](=CN2CC[N+](=CN3CCN(C)C3)C2)C1
InChIInChI=1S/C13H25N6/c1-14-3-5-16(9-14)11-18-7-8-19(13-18)12-17-6-4-15(2)10-17/h11-12H,1,3-10,13H2,2H3/q+3
InChIKeyGICKSZBHKPHSRR-UHFFFAOYSA-N
MW265.38 g/mol
LogP-1.77
Rot. Bonds2

About 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine

1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine (PubChem CID 58084050) has the molecular formula C13H25N6+3 and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine.

Molecular Properties

Compound Name1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine
PubChem CID58084050
Molecular FormulaC13H25N6+3
Molecular Weight265.38 g/mol
Exact Mass265.21
IUPAC Name1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine
SMILESC=[N+]1CC[N+](=CN2CC[N+](=CN3CCN(C)C3)C2)C1
InChIInChI=1S/C13H25N6/c1-14-3-5-16(9-14)11-18-7-8-19(13-18)12-17-6-4-15(2)10-17/h11-12H,1,3-10,13H2,2H3/q+3
InChIKeyGICKSZBHKPHSRR-UHFFFAOYSA-N
XLogP-1.77
TPSA18.75 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine?
The IUPAC name of 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine (CID 58084050) is 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine.
What is the SMILES notation for 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine?
The canonical SMILES for 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine is C=[N+]1CC[N+](=CN2CC[N+](=CN3CCN(C)C3)C2)C1.
What is the InChIKey of 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine?
The InChIKey is GICKSZBHKPHSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N6/c1-14-3-5-16(9-14)11-18-7-8-19(13-18)12-17-6-4-15(2)10-17/h11-12H,1,3-10,13H2,2H3/q+3.
What are the key properties of 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine?
1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine has a molecular weight of 265.38 g/mol, XLogP of -1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[3-[(3-methylideneimidazolidine-1,3-diium-1-ylidene)methyl]imidazolidin-1-ium-1-ylidene]methyl]imidazolidine is sourced from PubChem (CID 58084050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).