N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide

C13H18N2 — CID 131982542

IUPACN-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C/C(C#CCCC)=C\CC=C
InChIInChI=1S/C13H18N2/c1-4-6-8-10-13(9-7-5-2)11-15-12(3)14/h5,9,11,14H,2,4,6-7H2,1,3H3/b13-9-,14-12+,15-11+
InChIKeyVZHIOHUUNCVOFD-IWMHDASISA-N
MW202.30 g/mol
LogP3.36
Rot. Bonds4

About N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide

N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide (PubChem CID 131982542) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide.

Molecular Properties

Compound NameN-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide
PubChem CID131982542
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C/C(C#CCCC)=C\CC=C
InChIInChI=1S/C13H18N2/c1-4-6-8-10-13(9-7-5-2)11-15-12(3)14/h5,9,11,14H,2,4,6-7H2,1,3H3/b13-9-,14-12+,15-11+
InChIKeyVZHIOHUUNCVOFD-IWMHDASISA-N
XLogP3.36
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.36
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide?
The IUPAC name of N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide (CID 131982542) is N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide.
What is the SMILES notation for N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide?
The canonical SMILES for N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide is [H]/N=C(C)/N=C/C(C#CCCC)=C\CC=C.
What is the InChIKey of N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide?
The InChIKey is VZHIOHUUNCVOFD-IWMHDASISA-N. The full InChI is InChI=1S/C13H18N2/c1-4-6-8-10-13(9-7-5-2)11-15-12(3)14/h5,9,11,14H,2,4,6-7H2,1,3H3/b13-9-,14-12+,15-11+.
What are the key properties of N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide?
N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide has a molecular weight of 202.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-but-3-enylidenehept-3-ynylidene]ethanimidamide is sourced from PubChem (CID 131982542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).