3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine

C19H34N4 — CID 163956979

IUPAC3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine
SMILES[H]/N=C(C)/C(C)=N/C(C)=C(\C)CCC(/N=C(\C)C(C)NC)=C(C)C
InChIInChI=1S/C19H34N4/c1-12(2)19(23-18(8)17(7)21-9)11-10-13(3)15(5)22-16(6)14(4)20/h17,20-21H,10-11H2,1-9H3/b15-13+,20-14+,22-16+,23-18+
InChIKeySEFKJUHIXGQLJN-BSYQUKJISA-N
MW318.51 g/mol
LogP4.92
Rot. Bonds8

About 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine

3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine (PubChem CID 163956979) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine
PubChem CID163956979
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC Name3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine
SMILES[H]/N=C(C)/C(C)=N/C(C)=C(\C)CCC(/N=C(\C)C(C)NC)=C(C)C
InChIInChI=1S/C19H34N4/c1-12(2)19(23-18(8)17(7)21-9)11-10-13(3)15(5)22-16(6)14(4)20/h17,20-21H,10-11H2,1-9H3/b15-13+,20-14+,22-16+,23-18+
InChIKeySEFKJUHIXGQLJN-BSYQUKJISA-N
XLogP4.92
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine?
The IUPAC name of 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine (CID 163956979) is 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine.
What is the SMILES notation for 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine?
The canonical SMILES for 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine is [H]/N=C(C)/C(C)=N/C(C)=C(\C)CCC(/N=C(\C)C(C)NC)=C(C)C.
What is the InChIKey of 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine?
The InChIKey is SEFKJUHIXGQLJN-BSYQUKJISA-N. The full InChI is InChI=1S/C19H34N4/c1-12(2)19(23-18(8)17(7)21-9)11-10-13(3)15(5)22-16(6)14(4)20/h17,20-21H,10-11H2,1-9H3/b15-13+,20-14+,22-16+,23-18+.
What are the key properties of 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine?
3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine has a molecular weight of 318.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-7-(3-iminobutan-2-ylideneamino)-2,6-dimethylocta-2,6-dien-3-yl]imino-N-methylbutan-2-amine is sourced from PubChem (CID 163956979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).