3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide

C66H94N6 — CID 176533336

IUPAC3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide
SMILESNC(=NC(NCC1=CC(C2=CCCCC2)CCC1)C1C=CCC(C2C=C(C3NC(C4C=C(C5CC=CCC5)CCC4)=NC(C4CCC=C(C5=CCCCC5)C4)N3)CCC2)C1)C1C=C(C2=CCCCC2)CCC1
InChIInChI=1S/C66H94N6/c67-62(57-34-14-29-52(40-57)48-22-7-2-8-23-48)69-63(68-45-46-19-13-28-51(39-46)47-20-5-1-6-21-47)58-35-17-32-55(43-58)56-33-18-38-61(44-56)66-71-64(59-36-15-30-53(41-59)49-24-9-3-10-25-49)70-65(72-66)60-37-16-31-54(42-60)50-26-11-4-12-27-50/h3,9,17,20,22,26,31,35,39-41,44,49,51,55-60,63,65-66,68,72H,1-2,4-8,10-16,18-19,21,23-25,27-30,32-34,36-38,42-43,45H2,(H2,67,69)(H,70,71)
InChIKeyHIRBUXBTGSMNJF-UHFFFAOYSA-N
MW971.52 g/mol
LogP15.58
Rot. Bonds14

About 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide

3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide (PubChem CID 176533336) has the molecular formula C66H94N6 and a molecular weight of 971.52 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide
PubChem CID176533336
Molecular FormulaC66H94N6
Molecular Weight971.52 g/mol
Exact Mass970.75
IUPAC Name3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide
SMILESNC(=NC(NCC1=CC(C2=CCCCC2)CCC1)C1C=CCC(C2C=C(C3NC(C4C=C(C5CC=CCC5)CCC4)=NC(C4CCC=C(C5=CCCCC5)C4)N3)CCC2)C1)C1C=C(C2=CCCCC2)CCC1
InChIInChI=1S/C66H94N6/c67-62(57-34-14-29-52(40-57)48-22-7-2-8-23-48)69-63(68-45-46-19-13-28-51(39-46)47-20-5-1-6-21-47)58-35-17-32-55(43-58)56-33-18-38-61(44-56)66-71-64(59-36-15-30-53(41-59)49-24-9-3-10-25-49)70-65(72-66)60-37-16-31-54(42-60)50-26-11-4-12-27-50/h3,9,17,20,22,26,31,35,39-41,44,49,51,55-60,63,65-66,68,72H,1-2,4-8,10-16,18-19,21,23-25,27-30,32-34,36-38,42-43,45H2,(H2,67,69)(H,70,71)
InChIKeyHIRBUXBTGSMNJF-UHFFFAOYSA-N
XLogP15.58
TPSA86.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.52
LogP ≤ 515.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide?
The IUPAC name of 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide (CID 176533336) is 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide.
What is the SMILES notation for 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide?
The canonical SMILES for 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide is NC(=NC(NCC1=CC(C2=CCCCC2)CCC1)C1C=CCC(C2C=C(C3NC(C4C=C(C5CC=CCC5)CCC4)=NC(C4CCC=C(C5=CCCCC5)C4)N3)CCC2)C1)C1C=C(C2=CCCCC2)CCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide?
The InChIKey is HIRBUXBTGSMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N6/c67-62(57-34-14-29-52(40-57)48-22-7-2-8-23-48)69-63(68-45-46-19-13-28-51(39-46)47-20-5-1-6-21-47)58-35-17-32-55(43-58)56-33-18-38-61(44-56)66-71-64(59-36-15-30-53(41-59)49-24-9-3-10-25-49)70-65(72-66)60-37-16-31-54(42-60)50-26-11-4-12-27-50/h3,9,17,20,22,26,31,35,39-41,44,49,51,55-60,63,65-66,68,72H,1-2,4-8,10-16,18-19,21,23-25,27-30,32-34,36-38,42-43,45H2,(H2,67,69)(H,70,71).
What are the key properties of 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide?
3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide has a molecular weight of 971.52 g/mol, XLogP of 15.58, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-N'-[[5-[3-[4-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-6-(3-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-[[3-(cyclohexen-1-yl)cyclohexen-1-yl]methylamino]methyl]cyclohex-2-ene-1-carboximidamide is sourced from PubChem (CID 176533336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).