(3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine

C13H24N4 — CID 126675709

IUPAC(3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine
SMILES[H]/N=C/C(=C\C)CC(/C=C(\C)N)=C(\N)C(C)NC
InChIInChI=1S/C13H24N4/c1-5-11(8-14)7-12(6-9(2)15)13(16)10(3)17-4/h5-6,8,10,14,17H,7,15-16H2,1-4H3/b9-6+,11-5-,13-12-,14-8+
InChIKeyVQSFXQXSDFZHAE-VCABCHOHSA-N
MW236.36 g/mol
LogP1.66
Rot. Bonds6

About (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine

(3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine (PubChem CID 126675709) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine.

Molecular Properties

Compound Name(3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine
PubChem CID126675709
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name(3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine
SMILES[H]/N=C/C(=C\C)CC(/C=C(\C)N)=C(\N)C(C)NC
InChIInChI=1S/C13H24N4/c1-5-11(8-14)7-12(6-9(2)15)13(16)10(3)17-4/h5-6,8,10,14,17H,7,15-16H2,1-4H3/b9-6+,11-5-,13-12-,14-8+
InChIKeyVQSFXQXSDFZHAE-VCABCHOHSA-N
XLogP1.66
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine?
The IUPAC name of (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine (CID 126675709) is (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine.
What is the SMILES notation for (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine?
The canonical SMILES for (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine is [H]/N=C/C(=C\C)CC(/C=C(\C)N)=C(\N)C(C)NC.
What is the InChIKey of (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine?
The InChIKey is VQSFXQXSDFZHAE-VCABCHOHSA-N. The full InChI is InChI=1S/C13H24N4/c1-5-11(8-14)7-12(6-9(2)15)13(16)10(3)17-4/h5-6,8,10,14,17H,7,15-16H2,1-4H3/b9-6+,11-5-,13-12-,14-8+.
What are the key properties of (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine?
(3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine has a molecular weight of 236.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-[(Z)-2-methanimidoylbut-2-enyl]-2-N-methylhepta-3,5-diene-2,3,6-triamine is sourced from PubChem (CID 126675709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).