4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine

C25H36N4 — CID 134315124

IUPAC4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine
SMILESCC(/C=C/C1=C(C2CCNCC2)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1
InChIInChI=1S/C25H36N4/c1-19(7-5-8-20(2)17-24-27-18-28-29-24)10-11-23-22(9-6-14-25(23,3)4)21-12-15-26-16-13-21/h5,7-8,10-11,17-18,21,26H,6,9,12-16H2,1-4H3,(H,27,28,29)/b8-5+,11-10+,19-7+,20-17+
InChIKeyNOSOSOHQWQRWAC-OJVIHJPISA-N
MW392.59 g/mol
LogP5.77
Rot. Bonds6

About 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine

4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine (PubChem CID 134315124) has the molecular formula C25H36N4 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine.

Molecular Properties

Compound Name4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine
PubChem CID134315124
Molecular FormulaC25H36N4
Molecular Weight392.59 g/mol
Exact Mass392.29
IUPAC Name4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine
SMILESCC(/C=C/C1=C(C2CCNCC2)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1
InChIInChI=1S/C25H36N4/c1-19(7-5-8-20(2)17-24-27-18-28-29-24)10-11-23-22(9-6-14-25(23,3)4)21-12-15-26-16-13-21/h5,7-8,10-11,17-18,21,26H,6,9,12-16H2,1-4H3,(H,27,28,29)/b8-5+,11-10+,19-7+,20-17+
InChIKeyNOSOSOHQWQRWAC-OJVIHJPISA-N
XLogP5.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine?
The IUPAC name of 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine (CID 134315124) is 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine.
What is the SMILES notation for 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine?
The canonical SMILES for 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine is CC(/C=C/C1=C(C2CCNCC2)CCCC1(C)C)=C\C=C\C(C)=C\c1ncn[nH]1.
What is the InChIKey of 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine?
The InChIKey is NOSOSOHQWQRWAC-OJVIHJPISA-N. The full InChI is InChI=1S/C25H36N4/c1-19(7-5-8-20(2)17-24-27-18-28-29-24)10-11-23-22(9-6-14-25(23,3)4)21-12-15-26-16-13-21/h5,7-8,10-11,17-18,21,26H,6,9,12-16H2,1-4H3,(H,27,28,29)/b8-5+,11-10+,19-7+,20-17+.
What are the key properties of 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine?
4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine has a molecular weight of 392.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-3,3-dimethylcyclohexen-1-yl]piperidine is sourced from PubChem (CID 134315124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).