(2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine

C21H32N2 — CID 10358175

IUPAC(2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1
InChIInChI=1S/C21H32N2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-15-23-17-21-12-7-14-22-16-21/h7-8,10,12-14,16,23H,5-6,9,11,15,17H2,1-4H3/b19-10+,20-13+
InChIKeyLOBKJLMNXXPMNQ-OPBVARBZSA-N
MW312.50 g/mol
LogP5.59
Rot. Bonds10

About (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine

(2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine (PubChem CID 10358175) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine
PubChem CID10358175
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1
InChIInChI=1S/C21H32N2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-15-23-17-21-12-7-14-22-16-21/h7-8,10,12-14,16,23H,5-6,9,11,15,17H2,1-4H3/b19-10+,20-13+
InChIKeyLOBKJLMNXXPMNQ-OPBVARBZSA-N
XLogP5.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
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 (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine (CID 10358175) is (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine?
The InChIKey is LOBKJLMNXXPMNQ-OPBVARBZSA-N. The full InChI is InChI=1S/C21H32N2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-15-23-17-21-12-7-14-22-16-21/h7-8,10,12-14,16,23H,5-6,9,11,15,17H2,1-4H3/b19-10+,20-13+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine?
(2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine has a molecular weight of 312.50 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyl-N-(pyridin-3-ylmethyl)dodeca-2,6,10-trien-1-amine is sourced from PubChem (CID 10358175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).