(3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine

C21H35N — CID 88928143

IUPAC(3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine
SMILESC=C(/C=C(\C)CCC=C(C)C)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H35N/c1-17(2)10-8-12-19(5)14-15-22-21(7)16-20(6)13-9-11-18(3)4/h10-11,14,16,22H,7-9,12-13,15H2,1-6H3/b19-14+,20-16+
InChIKeyYUKDIGQBHYHIEW-XHGFWWIISA-N
MW301.52 g/mol
LogP6.48
Rot. Bonds10

About (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine

(3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine (PubChem CID 88928143) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine.

Molecular Properties

Compound Name(3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine
PubChem CID88928143
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine
SMILESC=C(/C=C(\C)CCC=C(C)C)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H35N/c1-17(2)10-8-12-19(5)14-15-22-21(7)16-20(6)13-9-11-18(3)4/h10-11,14,16,22H,7-9,12-13,15H2,1-6H3/b19-14+,20-16+
InChIKeyYUKDIGQBHYHIEW-XHGFWWIISA-N
XLogP6.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine?
The IUPAC name of (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine (CID 88928143) is (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine.
What is the SMILES notation for (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine?
The canonical SMILES for (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine is C=C(/C=C(\C)CCC=C(C)C)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine?
The InChIKey is YUKDIGQBHYHIEW-XHGFWWIISA-N. The full InChI is InChI=1S/C21H35N/c1-17(2)10-8-12-19(5)14-15-22-21(7)16-20(6)13-9-11-18(3)4/h10-11,14,16,22H,7-9,12-13,15H2,1-6H3/b19-14+,20-16+.
What are the key properties of (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine?
(3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine has a molecular weight of 301.52 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,8-dimethylnona-1,3,7-trien-2-amine is sourced from PubChem (CID 88928143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).