4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine

C23H39NO — CID 142550090

IUPAC4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine
SMILESC=CC(C)C/C=C/CN(CCCCCCCC)C1=CCC(OC)C=C1
InChIInChI=1S/C23H39NO/c1-5-7-8-9-10-12-19-24(20-13-11-14-21(3)6-2)22-15-17-23(25-4)18-16-22/h6,11,13,15-17,21,23H,2,5,7-10,12,14,18-20H2,1,3-4H3/b13-11+
InChIKeyVRWSEPCSOXWTDF-ACCUITESSA-N
MW345.57 g/mol
LogP6.28
Rot. Bonds14

About 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine

4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine (PubChem CID 142550090) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine
PubChem CID142550090
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine
SMILESC=CC(C)C/C=C/CN(CCCCCCCC)C1=CCC(OC)C=C1
InChIInChI=1S/C23H39NO/c1-5-7-8-9-10-12-19-24(20-13-11-14-21(3)6-2)22-15-17-23(25-4)18-16-22/h6,11,13,15-17,21,23H,2,5,7-10,12,14,18-20H2,1,3-4H3/b13-11+
InChIKeyVRWSEPCSOXWTDF-ACCUITESSA-N
XLogP6.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine (CID 142550090) is 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine is C=CC(C)C/C=C/CN(CCCCCCCC)C1=CCC(OC)C=C1.
What is the InChIKey of 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine?
The InChIKey is VRWSEPCSOXWTDF-ACCUITESSA-N. The full InChI is InChI=1S/C23H39NO/c1-5-7-8-9-10-12-19-24(20-13-11-14-21(3)6-2)22-15-17-23(25-4)18-16-22/h6,11,13,15-17,21,23H,2,5,7-10,12,14,18-20H2,1,3-4H3/b13-11+.
What are the key properties of 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine?
4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine has a molecular weight of 345.57 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 142550090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).