(E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide

C13H24N2 — CID 171629330

IUPAC(E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide
SMILESC/C=C/C.CC.[H]/N=C/N=C(\C)C(=C)C=C
InChIInChI=1S/C7H10N2.C4H8.C2H6/c1-4-6(2)7(3)9-5-8;1-3-4-2;1-2/h4-5,8H,1-2H2,3H3;3-4H,1-2H3;1-2H3/b8-5+,9-7+;4-3+;
InChIKeyGYTBMQGIHSGJDH-RMECPSPNSA-N
MW208.35 g/mol
LogP4.41
Rot. Bonds3

About (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide

(E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide (PubChem CID 171629330) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide.

Molecular Properties

Compound Name(E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide
PubChem CID171629330
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide
SMILESC/C=C/C.CC.[H]/N=C/N=C(\C)C(=C)C=C
InChIInChI=1S/C7H10N2.C4H8.C2H6/c1-4-6(2)7(3)9-5-8;1-3-4-2;1-2/h4-5,8H,1-2H2,3H3;3-4H,1-2H3;1-2H3/b8-5+,9-7+;4-3+;
InChIKeyGYTBMQGIHSGJDH-RMECPSPNSA-N
XLogP4.41
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide?
The IUPAC name of (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide (CID 171629330) is (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide.
What is the SMILES notation for (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide?
The canonical SMILES for (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide is C/C=C/C.CC.[H]/N=C/N=C(\C)C(=C)C=C.
What is the InChIKey of (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide?
The InChIKey is GYTBMQGIHSGJDH-RMECPSPNSA-N. The full InChI is InChI=1S/C7H10N2.C4H8.C2H6/c1-4-6(2)7(3)9-5-8;1-3-4-2;1-2/h4-5,8H,1-2H2,3H3;3-4H,1-2H3;1-2H3/b8-5+,9-7+;4-3+;.
What are the key properties of (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide?
(E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide has a molecular weight of 208.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;ethane;N-(3-methylidenepent-4-en-2-ylidene)methanimidamide is sourced from PubChem (CID 171629330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).