N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide

C9H17N3 — CID 90452774

IUPACN'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide
SMILESC/C=C\C(/N=C/N)/C(C)=C/NC
InChIInChI=1S/C9H17N3/c1-4-5-9(12-7-10)8(2)6-11-3/h4-7,9,11H,1-3H3,(H2,10,12)/b5-4-,8-6+
InChIKeyKHERUUHXQJDXNP-GSGSLZOQSA-N
MW167.26 g/mol
LogP1.04
Rot. Bonds4

About N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide

N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide (PubChem CID 90452774) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide
PubChem CID90452774
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC NameN'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide
SMILESC/C=C\C(/N=C/N)/C(C)=C/NC
InChIInChI=1S/C9H17N3/c1-4-5-9(12-7-10)8(2)6-11-3/h4-7,9,11H,1-3H3,(H2,10,12)/b5-4-,8-6+
InChIKeyKHERUUHXQJDXNP-GSGSLZOQSA-N
XLogP1.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide?
The IUPAC name of N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide (CID 90452774) is N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide.
What is the SMILES notation for N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide?
The canonical SMILES for N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide is C/C=C\C(/N=C/N)/C(C)=C/NC.
What is the InChIKey of N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide?
The InChIKey is KHERUUHXQJDXNP-GSGSLZOQSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-5-9(12-7-10)8(2)6-11-3/h4-7,9,11H,1-3H3,(H2,10,12)/b5-4-,8-6+.
What are the key properties of N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide?
N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide has a molecular weight of 167.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,4Z)-2-methyl-1-(methylamino)hexa-1,4-dien-3-yl]methanimidamide is sourced from PubChem (CID 90452774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).