N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine

C26H45NO — CID 138519271

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCC(C)N(C/C=C(\C)CCC=C(C)C)C1=CCC(OC)C=C1
InChIInChI=1S/C26H45NO/c1-7-8-9-10-11-15-24(5)27(25-16-18-26(28-6)19-17-25)21-20-23(4)14-12-13-22(2)3/h13,16-18,20,24,26H,7-12,14-15,19,21H2,1-6H3/b23-20+
InChIKeyVZUDFSGFCHUSID-BSYVCWPDSA-N
MW387.65 g/mol
LogP7.59
Rot. Bonds14

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine (PubChem CID 138519271) has the molecular formula C26H45NO and a molecular weight of 387.65 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine
PubChem CID138519271
Molecular FormulaC26H45NO
Molecular Weight387.65 g/mol
Exact Mass387.35
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCC(C)N(C/C=C(\C)CCC=C(C)C)C1=CCC(OC)C=C1
InChIInChI=1S/C26H45NO/c1-7-8-9-10-11-15-24(5)27(25-16-18-26(28-6)19-17-25)21-20-23(4)14-12-13-22(2)3/h13,16-18,20,24,26H,7-12,14-15,19,21H2,1-6H3/b23-20+
InChIKeyVZUDFSGFCHUSID-BSYVCWPDSA-N
XLogP7.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 57.59
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 N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine (CID 138519271) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine is CCCCCCCC(C)N(C/C=C(\C)CCC=C(C)C)C1=CCC(OC)C=C1.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine?
The InChIKey is VZUDFSGFCHUSID-BSYVCWPDSA-N. The full InChI is InChI=1S/C26H45NO/c1-7-8-9-10-11-15-24(5)27(25-16-18-26(28-6)19-17-25)21-20-23(4)14-12-13-22(2)3/h13,16-18,20,24,26H,7-12,14-15,19,21H2,1-6H3/b23-20+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 387.65 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 138519271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).