N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine

C22H40N2 — CID 154964537

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine
SMILESCC(C)=CCC/C(C)=C/CNCCNC1C(C)CC2CCCC1C2
InChIInChI=1S/C22H40N2/c1-17(2)7-5-8-18(3)11-12-23-13-14-24-22-19(4)15-20-9-6-10-21(22)16-20/h7,11,19-24H,5-6,8-10,12-16H2,1-4H3/b18-11+
InChIKeyPKZJSLQXIJYYPN-WOJGMQOQSA-N
MW332.58 g/mol
LogP5.07
Rot. Bonds9

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine (PubChem CID 154964537) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine
PubChem CID154964537
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine
SMILESCC(C)=CCC/C(C)=C/CNCCNC1C(C)CC2CCCC1C2
InChIInChI=1S/C22H40N2/c1-17(2)7-5-8-18(3)11-12-23-13-14-24-22-19(4)15-20-9-6-10-21(22)16-20/h7,11,19-24H,5-6,8-10,12-16H2,1-4H3/b18-11+
InChIKeyPKZJSLQXIJYYPN-WOJGMQOQSA-N
XLogP5.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
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]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine (CID 154964537) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine is CC(C)=CCC/C(C)=C/CNCCNC1C(C)CC2CCCC1C2.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine?
The InChIKey is PKZJSLQXIJYYPN-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H40N2/c1-17(2)7-5-8-18(3)11-12-23-13-14-24-22-19(4)15-20-9-6-10-21(22)16-20/h7,11,19-24H,5-6,8-10,12-16H2,1-4H3/b18-11+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine has a molecular weight of 332.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 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]-N'-(3-methyl-2-bicyclo[3.3.1]nonanyl)ethane-1,2-diamine is sourced from PubChem (CID 154964537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).