N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide

C11H18N2 — CID 163274594

IUPACN-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide
SMILESC=C(C)/C(=C\C(C)=C/C)N/C=N/C
InChIInChI=1S/C11H18N2/c1-6-10(4)7-11(9(2)3)13-8-12-5/h6-8H,2H2,1,3-5H3,(H,12,13)/b10-6-,11-7+
InChIKeyKDXSOPVXBNNCAI-NAKBGQTNSA-N
MW178.28 g/mol
LogP2.66
Rot. Bonds4

About N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide

N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide (PubChem CID 163274594) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide
PubChem CID163274594
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide
SMILESC=C(C)/C(=C\C(C)=C/C)N/C=N/C
InChIInChI=1S/C11H18N2/c1-6-10(4)7-11(9(2)3)13-8-12-5/h6-8H,2H2,1,3-5H3,(H,12,13)/b10-6-,11-7+
InChIKeyKDXSOPVXBNNCAI-NAKBGQTNSA-N
XLogP2.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.66
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide (CID 163274594) is N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide is C=C(C)/C(=C\C(C)=C/C)N/C=N/C.
What is the InChIKey of N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide?
The InChIKey is KDXSOPVXBNNCAI-NAKBGQTNSA-N. The full InChI is InChI=1S/C11H18N2/c1-6-10(4)7-11(9(2)3)13-8-12-5/h6-8H,2H2,1,3-5H3,(H,12,13)/b10-6-,11-7+.
What are the key properties of N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide?
N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide has a molecular weight of 178.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 163274594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).