(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide

C13H18N2 — CID 137436644

IUPAC(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide
SMILES[H]/N=C(\N)C(=C)/C=C\C(\C=C/C)=C(/C)C=C
InChIInChI=1S/C13H18N2/c1-5-7-12(10(3)6-2)9-8-11(4)13(14)15/h5-9H,2,4H2,1,3H3,(H3,14,15)/b7-5-,9-8-,12-10+
InChIKeyYBCOTCVVSQYUPH-OBCIJEAPSA-N
MW202.30 g/mol
LogP3.11
Rot. Bonds5

About (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide

(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide (PubChem CID 137436644) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide.

Molecular Properties

Compound Name(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide
PubChem CID137436644
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide
SMILES[H]/N=C(\N)C(=C)/C=C\C(\C=C/C)=C(/C)C=C
InChIInChI=1S/C13H18N2/c1-5-7-12(10(3)6-2)9-8-11(4)13(14)15/h5-9H,2,4H2,1,3H3,(H3,14,15)/b7-5-,9-8-,12-10+
InChIKeyYBCOTCVVSQYUPH-OBCIJEAPSA-N
XLogP3.11
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide?
The IUPAC name of (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide (CID 137436644) is (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide.
What is the SMILES notation for (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide?
The canonical SMILES for (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide is [H]/N=C(\N)C(=C)/C=C\C(\C=C/C)=C(/C)C=C.
What is the InChIKey of (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide?
The InChIKey is YBCOTCVVSQYUPH-OBCIJEAPSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-7-12(10(3)6-2)9-8-11(4)13(14)15/h5-9H,2,4H2,1,3H3,(H3,14,15)/b7-5-,9-8-,12-10+.
What are the key properties of (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide?
(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide has a molecular weight of 202.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide is sourced from PubChem (CID 137436644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).