4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium

C11H17ClN3+ — CID 123349781

IUPAC4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium
SMILESCC=CC(=CC)C1N=C(Cl)[N+](C)=C(C)N1
InChIInChI=1S/C11H16ClN3/c1-5-7-9(6-2)10-13-8(3)15(4)11(12)14-10/h5-7,10H,1-4H3/p+1
InChIKeyVOZPJQJHYUCHGV-UHFFFAOYSA-O
MW226.73 g/mol
LogP2.09
Rot. Bonds2

About 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium

4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium (PubChem CID 123349781) has the molecular formula C11H17ClN3+ and a molecular weight of 226.73 g/mol. Its IUPAC name is 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium.

Molecular Properties

Compound Name4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium
PubChem CID123349781
Molecular FormulaC11H17ClN3+
Molecular Weight226.73 g/mol
Exact Mass226.11
IUPAC Name4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium
SMILESCC=CC(=CC)C1N=C(Cl)[N+](C)=C(C)N1
InChIInChI=1S/C11H16ClN3/c1-5-7-9(6-2)10-13-8(3)15(4)11(12)14-10/h5-7,10H,1-4H3/p+1
InChIKeyVOZPJQJHYUCHGV-UHFFFAOYSA-O
XLogP2.09
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-Ethenyl-2,6-dimethyl-1,4,9,10-tetrahydro-1,3-diazecine
CID 123923845
5-ethenyl-N-methyl-2,3-dihydro-1H-pyridin-6-imine
CID 136489670
N'-methyl-N-propylcyclohexa-1,5-diene-1-carboximidamide
CID 143258576
(2Z)-N',4-dimethyl-N-propylpenta-2,4-dienimidamide
CID 143692357
(5Z)-5-(2-chloroprop-2-enylidene)-N-methyl-1,2-dihydropyridin-6-imine
CID 143713255
(2,3-dimethyl-4H-pyrimidin-4-yl)-ethyl-(4-methylpent-3-enyl)azanium
CID 164107170
(2Z,4E)-4-chloro-N-ethyl-N'-methylhepta-2,4-dienimidamide;ethane
CID 167491687
N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-methylhepta-4,6-dienimidamide
CID 174366216
4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium
CID 174366661
2,6-dimethyl-4-[(3Z)-penta-1,3-dien-2-yl]-1,2-dihydro-1,3,5-triazine
CID 176547519
2-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-1-prop-2-enylguanidine
CID 120190232
(Z)-N-ethyl-N'-methyl-5-methylidenehept-3-enimidamide
CID 143660702

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium?
The IUPAC name of 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium (CID 123349781) is 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium.
What is the SMILES notation for 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium?
The canonical SMILES for 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium is CC=CC(=CC)C1N=C(Cl)[N+](C)=C(C)N1.
What is the InChIKey of 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium?
The InChIKey is VOZPJQJHYUCHGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16ClN3/c1-5-7-9(6-2)10-13-8(3)15(4)11(12)14-10/h5-7,10H,1-4H3/p+1.
What are the key properties of 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium?
4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium has a molecular weight of 226.73 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hexa-2,4-dien-3-yl-5,6-dimethyl-1,2-dihydro-1,3,5-triazin-5-ium is sourced from PubChem (CID 123349781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).