1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide

C19H26N2-2 — CID 170733202

IUPAC1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide
SMILESCc1c[c-](C)cc(C)c1=[N+]1[CH-]C=[N+](C2CCCCC2)[CH-][CH-]1
InChIInChI=1S/C19H26N2/c1-15-13-16(2)19(17(3)14-15)21-11-9-20(10-12-21)18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3/q-2
InChIKeyGDSBCROHDIFSCU-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.02
Rot. Bonds1

About 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide

1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide (PubChem CID 170733202) has the molecular formula C19H26N2-2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide.

Molecular Properties

Compound Name1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide
PubChem CID170733202
Molecular FormulaC19H26N2-2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide
SMILESCc1c[c-](C)cc(C)c1=[N+]1[CH-]C=[N+](C2CCCCC2)[CH-][CH-]1
InChIInChI=1S/C19H26N2/c1-15-13-16(2)19(17(3)14-15)21-11-9-20(10-12-21)18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3/q-2
InChIKeyGDSBCROHDIFSCU-UHFFFAOYSA-N
XLogP3.02
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide
CID 170733205

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide?
The IUPAC name of 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide (CID 170733202) is 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide.
What is the SMILES notation for 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide?
The canonical SMILES for 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide is Cc1c[c-](C)cc(C)c1=[N+]1[CH-]C=[N+](C2CCCCC2)[CH-][CH-]1.
What is the InChIKey of 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide?
The InChIKey is GDSBCROHDIFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-15-13-16(2)19(17(3)14-15)21-11-9-20(10-12-21)18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3/q-2.
What are the key properties of 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide?
1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide has a molecular weight of 282.43 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(2,4,6-trimethylcyclohexa-2,5-dien-1-ylidene)-3,5-dihydro-2H-pyrazine-1,4-diium-2,3,5-triide is sourced from PubChem (CID 170733202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).