4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium

C18H36N3+ — CID 123173431

IUPAC4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium
SMILESCC=CC(=CCC)C1C[N+](C)(CCCCCCC)NN1C
InChIInChI=1S/C18H36N3/c1-6-9-10-11-12-15-21(5)16-18(20(4)19-21)17(13-7-2)14-8-3/h7,13-14,18-19H,6,8-12,15-16H2,1-5H3/q+1
InChIKeyKWEKMRTYWUIENU-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.05
Rot. Bonds9

About 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium

4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium (PubChem CID 123173431) has the molecular formula C18H36N3+ and a molecular weight of 294.51 g/mol. Its IUPAC name is 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium.

Molecular Properties

Compound Name4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium
PubChem CID123173431
Molecular FormulaC18H36N3+
Molecular Weight294.51 g/mol
Exact Mass294.29
IUPAC Name4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium
SMILESCC=CC(=CCC)C1C[N+](C)(CCCCCCC)NN1C
InChIInChI=1S/C18H36N3/c1-6-9-10-11-12-15-21(5)16-18(20(4)19-21)17(13-7-2)14-8-3/h7,13-14,18-19H,6,8-12,15-16H2,1-5H3/q+1
InChIKeyKWEKMRTYWUIENU-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium?
The IUPAC name of 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium (CID 123173431) is 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium.
What is the SMILES notation for 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium?
The canonical SMILES for 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium is CC=CC(=CCC)C1C[N+](C)(CCCCCCC)NN1C.
What is the InChIKey of 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium?
The InChIKey is KWEKMRTYWUIENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N3/c1-6-9-10-11-12-15-21(5)16-18(20(4)19-21)17(13-7-2)14-8-3/h7,13-14,18-19H,6,8-12,15-16H2,1-5H3/q+1.
What are the key properties of 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium?
4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium has a molecular weight of 294.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-2,4-dien-4-yl-1-heptyl-1,3-dimethyltriazolidin-1-ium is sourced from PubChem (CID 123173431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).