N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride

C22H39ClN2 — CID 45487536

IUPACN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride
SMILESCC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C22H38N2.ClH/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18;/h5,7,18-24H,4,6,8-15H2,1-3H3;1H/b17-7+;
InChIKeyRZHMMKGXUDVQCD-VYYXIRCESA-N
MW367.02 g/mol
LogP5.10
Rot. Bonds9

About N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride

N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride (PubChem CID 45487536) has the molecular formula C22H39ClN2 and a molecular weight of 367.02 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride
PubChem CID45487536
Molecular FormulaC22H39ClN2
Molecular Weight367.02 g/mol
Exact Mass366.28
IUPAC NameN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride
SMILESCC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C22H38N2.ClH/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18;/h5,7,18-24H,4,6,8-15H2,1-3H3;1H/b17-7+;
InChIKeyRZHMMKGXUDVQCD-VYYXIRCESA-N
XLogP5.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.02
LogP ≤ 55.10
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'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride (CID 45487536) is N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride is CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl.
What is the InChIKey of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is RZHMMKGXUDVQCD-VYYXIRCESA-N. The full InChI is InChI=1S/C22H38N2.ClH/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18;/h5,7,18-24H,4,6,8-15H2,1-3H3;1H/b17-7+;.
What are the key properties of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride?
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 367.02 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 45487536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).