ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide

C12H21N3 — CID 145412730

IUPACethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide
SMILESCC.[H]N=C(C=CC)/C(C=C)=C(C)\C(N)=N\[H]
InChIInChI=1S/C10H15N3.C2H6/c1-4-6-9(11)8(5-2)7(3)10(12)13;1-2/h4-6,11H,2H2,1,3H3,(H3,12,13);1-2H3/b6-4-,8-7-,11-9+;
InChIKeyYHGVJSMOBXVTQA-UVPRZULUSA-N
MW207.32 g/mol
LogP3.05
Rot. Bonds4

About ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide

ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide (PubChem CID 145412730) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide.

Molecular Properties

Compound Nameethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide
PubChem CID145412730
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Nameethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide
SMILESCC.[H]N=C(C=CC)/C(C=C)=C(C)\C(N)=N\[H]
InChIInChI=1S/C10H15N3.C2H6/c1-4-6-9(11)8(5-2)7(3)10(12)13;1-2/h4-6,11H,2H2,1,3H3,(H3,12,13);1-2H3/b6-4-,8-7-,11-9+;
InChIKeyYHGVJSMOBXVTQA-UVPRZULUSA-N
XLogP3.05
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.05
H-Bond Donors ≤ 53
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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Related Compounds

(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienimidamide
CID 91021348
(2Z,3Z)-2-(1-fluoroethylidene)-4-methylhexa-3,5-dienimidamide
CID 142166721
Iminobenzazepine
CID 129797699
4-Methylidenecyclohexa-1,5-diene-1-carboximidamide
CID 17905983
2-Methylidenepent-3-enimidamide
CID 57266179
(4Z,6Z)-6-ethylocta-4,6-dien-3-imine
CID 89145523
(3Z)-6-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
CID 89379513
N-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethanimidamide
CID 89952669
(6-Methyl-5-methylidene-2-pyridinylidene)azanium
CID 90829837
(Z,3E)-3-propylideneoct-4-en-2-imine
CID 91245825
(2E,3Z)-2-ethylidenehexa-3,5-dienimidamide
CID 117660284
(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
CID 118642057

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide?
The IUPAC name of ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide (CID 145412730) is ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide.
What is the SMILES notation for ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide?
The canonical SMILES for ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide is CC.[H]N=C(C=CC)/C(C=C)=C(C)\C(N)=N\[H].
What is the InChIKey of ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide?
The InChIKey is YHGVJSMOBXVTQA-UVPRZULUSA-N. The full InChI is InChI=1S/C10H15N3.C2H6/c1-4-6-9(11)8(5-2)7(3)10(12)13;1-2/h4-6,11H,2H2,1,3H3,(H3,12,13);1-2H3/b6-4-,8-7-,11-9+;.
What are the key properties of ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide?
ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide has a molecular weight of 207.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,5Z)-3-ethenyl-4-imino-2-methylhepta-2,5-dienimidamide is sourced from PubChem (CID 145412730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).