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

C27H46N2 — CID 46203794

IUPACN'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H46N2/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/b21-9+,22-11+
InChIKeyOSIRANMFEAGMAR-VLURGLOZSA-N
MW398.68 g/mol
LogP6.41
Rot. Bonds12

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

N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine (PubChem CID 46203794) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
PubChem CID46203794
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC NameN'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H46N2/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/b21-9+,22-11+
InChIKeyOSIRANMFEAGMAR-VLURGLOZSA-N
XLogP6.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 56.41
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,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine?
The IUPAC name of N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine (CID 46203794) is N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine?
The InChIKey is OSIRANMFEAGMAR-VLURGLOZSA-N. The full InChI is InChI=1S/C27H46N2/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/b21-9+,22-11+.
What are the key properties of N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine?
N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine has a molecular weight of 398.68 g/mol, XLogP of 6.41, 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,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine is sourced from PubChem (CID 46203794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).