3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine

C28H49F2N3 — CID 130242935

IUPAC3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine
SMILESC=CC(C)(NC(C)C(CCCCC)N(C)N(C)CC(=C/C=C(\C)CCC)/C(F)=C/F)C(=C)C
InChIInChI=1S/C28H49F2N3/c1-11-14-15-17-27(24(7)31-28(8,13-3)22(4)5)33(10)32(9)21-25(26(30)20-29)19-18-23(6)16-12-2/h13,18-20,24,27,31H,3-4,11-12,14-17,21H2,1-2,5-10H3/b23-18+,25-19-,26-20-
InChIKeyILHHMYIVIAECOG-DYLGCIPUSA-N
MW465.72 g/mol
LogP7.67
Rot. Bonds17

About 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine

3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine (PubChem CID 130242935) has the molecular formula C28H49F2N3 and a molecular weight of 465.72 g/mol. Its IUPAC name is 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine.

Molecular Properties

Compound Name3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine
PubChem CID130242935
Molecular FormulaC28H49F2N3
Molecular Weight465.72 g/mol
Exact Mass465.39
IUPAC Name3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine
SMILESC=CC(C)(NC(C)C(CCCCC)N(C)N(C)CC(=C/C=C(\C)CCC)/C(F)=C/F)C(=C)C
InChIInChI=1S/C28H49F2N3/c1-11-14-15-17-27(24(7)31-28(8,13-3)22(4)5)33(10)32(9)21-25(26(30)20-29)19-18-23(6)16-12-2/h13,18-20,24,27,31H,3-4,11-12,14-17,21H2,1-2,5-10H3/b23-18+,25-19-,26-20-
InChIKeyILHHMYIVIAECOG-DYLGCIPUSA-N
XLogP7.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine?
The IUPAC name of 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine (CID 130242935) is 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine.
What is the SMILES notation for 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine?
The canonical SMILES for 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine is C=CC(C)(NC(C)C(CCCCC)N(C)N(C)CC(=C/C=C(\C)CCC)/C(F)=C/F)C(=C)C.
What is the InChIKey of 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine?
The InChIKey is ILHHMYIVIAECOG-DYLGCIPUSA-N. The full InChI is InChI=1S/C28H49F2N3/c1-11-14-15-17-27(24(7)31-28(8,13-3)22(4)5)33(10)32(9)21-25(26(30)20-29)19-18-23(6)16-12-2/h13,18-20,24,27,31H,3-4,11-12,14-17,21H2,1-2,5-10H3/b23-18+,25-19-,26-20-.
What are the key properties of 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine?
3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine has a molecular weight of 465.72 g/mol, XLogP of 7.67, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2Z,4E)-2-[(Z)-1,2-difluoroethenyl]-5-methylocta-2,4-dienyl]-methylamino]-methylamino]-N-(2,3-dimethylpenta-1,4-dien-3-yl)octan-2-amine is sourced from PubChem (CID 130242935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).