N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride

C27H48Cl2N2 — CID 46866182

IUPACN'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl.Cl
InChIInChI=1S/C27H46N2.2ClH/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23;;/h7,9,11,23-29H,5-6,8,10,12-19H2,1-4H3;2*1H/b21-9-,22-11+;;
InChIKeyAIBBLNHJSFICRD-MNNCWCMOSA-N
MW471.60 g/mol
LogP7.25
Rot. Bonds12

About N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride

N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 46866182) has the molecular formula C27H48Cl2N2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
PubChem CID46866182
Molecular FormulaC27H48Cl2N2
Molecular Weight471.60 g/mol
Exact Mass470.32
IUPAC NameN'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl.Cl
InChIInChI=1S/C27H46N2.2ClH/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23;;/h7,9,11,23-29H,5-6,8,10,12-19H2,1-4H3;2*1H/b21-9-,22-11+;;
InChIKeyAIBBLNHJSFICRD-MNNCWCMOSA-N
XLogP7.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.25
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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Related Compounds

(4E)-N-(2-adamantyl)-5,9-dimethyldeca-4,8-dienamide
CID 102358163
(2E)-N-[2-(aziridin-1-yl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 5365864
(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 165083551
(2E)-N-[3-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 144804929
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
2-N-(2-adamantyl)-5,9-dimethyldeca-4,8-diene-1,2-diamine
CID 175165055
N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
N-(2-adamantyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetamide
CID 90676160
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-(2-methyl-4-methylidenecyclohexyl)ethane-1,2-diamine;molecular hydrogen
CID 143948031
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-propylpiperidin-4-amine
CID 39820519
N-(1-adamantyl)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 46203480
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596

Frequently Asked Questions

What is the IUPAC name of N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride (CID 46866182) is N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride is CC(C)=CCC/C(C)=C\CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl.Cl.
What is the InChIKey of N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is AIBBLNHJSFICRD-MNNCWCMOSA-N. The full InChI is InChI=1S/C27H46N2.2ClH/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23;;/h7,9,11,23-29H,5-6,8,10,12-19H2,1-4H3;2*1H/b21-9-,22-11+;;.
What are the key properties of N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride?
N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 471.60 g/mol, XLogP of 7.25, 12 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,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 46866182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).