(3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine

C₁₁H₁₈N₂ — CID 126627250

About (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine

(3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine (PubChem CID 126627250) has the molecular formula C₁₁H₁₈N₂ and a molecular weight of 178.28 g/mol. Its IUPAC name is (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine.

Molecular Properties

• Compound Name: (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine
• PubChem CID: 126627250
• Molecular Formula: C₁₁H₁₈N₂
• Molecular Weight: 178.28 g/mol
• Exact Mass: 178.15
• IUPAC Name: (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine
• SMILES: C=CC(=C)/C=C\C=C(\N)CCNC
• InChI: InChI=1S/C11H18N2/c1-4-10(2)6-5-7-11(12)8-9-13-3/h4-7,13H,1-2,8-9,12H2,3H3/b6-5-,11-7+
• InChIKey: YKYYQAFJBGRODW-GNLLZQBYSA-N
• XLogP: 1.74
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.28
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine?

The IUPAC name of (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine (CID 126627250) is (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine.

What is the SMILES notation for (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine?

The canonical SMILES for (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine is C=CC(=C)/C=C\C=C(\N)CCNC.

What is the InChIKey of (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine?

The InChIKey is YKYYQAFJBGRODW-GNLLZQBYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-10(2)6-5-7-11(12)8-9-13-3/h4-7,13H,1-2,8-9,12H2,3H3/b6-5-,11-7+.

What are the key properties of (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine?

(3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine has a molecular weight of 178.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-1-N-methyl-7-methylidenenona-3,5,8-triene-1,3-diamine is sourced from PubChem (CID 126627250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126627250 — identifiers, structure, computed properties (public domain)

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