4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide

C18H34I2N6 — CID 46175171

IUPAC4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide
SMILESC[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1.[I-].[I-]
InChIInChI=1S/C18H34N6.2HI/c1-21-15-19-23(17-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-22(2)16-20-24;;/h15-18H,3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCKXMRXOIAYMKFK-UHFFFAOYSA-L
MW588.32 g/mol
LogP-3.66
Rot. Bonds13

About 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide

4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide (PubChem CID 46175171) has the molecular formula C18H34I2N6 and a molecular weight of 588.32 g/mol. Its IUPAC name is 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide.

Molecular Properties

Compound Name4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide
PubChem CID46175171
Molecular FormulaC18H34I2N6
Molecular Weight588.32 g/mol
Exact Mass588.09
IUPAC Name4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide
SMILESC[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1.[I-].[I-]
InChIInChI=1S/C18H34N6.2HI/c1-21-15-19-23(17-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-22(2)16-20-24;;/h15-18H,3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCKXMRXOIAYMKFK-UHFFFAOYSA-L
XLogP-3.66
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.32
LogP ≤ 5-3.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide?
The IUPAC name of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide (CID 46175171) is 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide.
What is the SMILES notation for 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide?
The canonical SMILES for 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide is C[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1.[I-].[I-].
What is the InChIKey of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide?
The InChIKey is CKXMRXOIAYMKFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34N6.2HI/c1-21-15-19-23(17-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-22(2)16-20-24;;/h15-18H,3-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide?
4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide has a molecular weight of 588.32 g/mol, XLogP of -3.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium diiodide is sourced from PubChem (CID 46175171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).