N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide

C10H17N3 — CID 155072453

IUPACN'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide
SMILESC=C(N)C(/C(C)=C\C)=C(C)\N=C\N
InChIInChI=1S/C10H17N3/c1-5-7(2)10(8(3)12)9(4)13-6-11/h5-6H,3,12H2,1-2,4H3,(H2,11,13)/b7-5-,10-9-
InChIKeyMHGVAMZENQKYRC-XGOROQTFSA-N
MW179.27 g/mol
LogP1.69
Rot. Bonds3

About N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide

N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide (PubChem CID 155072453) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide
PubChem CID155072453
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC NameN'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide
SMILESC=C(N)C(/C(C)=C\C)=C(C)\N=C\N
InChIInChI=1S/C10H17N3/c1-5-7(2)10(8(3)12)9(4)13-6-11/h5-6H,3,12H2,1-2,4H3,(H2,11,13)/b7-5-,10-9-
InChIKeyMHGVAMZENQKYRC-XGOROQTFSA-N
XLogP1.69
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.69
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide (CID 155072453) is N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide is C=C(N)C(/C(C)=C\C)=C(C)\N=C\N.
What is the InChIKey of N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide?
The InChIKey is MHGVAMZENQKYRC-XGOROQTFSA-N. The full InChI is InChI=1S/C10H17N3/c1-5-7(2)10(8(3)12)9(4)13-6-11/h5-6H,3,12H2,1-2,4H3,(H2,11,13)/b7-5-,10-9-.
What are the key properties of N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide?
N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide has a molecular weight of 179.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z,4Z)-3-(1-aminoethenyl)-4-methylhexa-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 155072453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).