N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide

C9H16N2 — CID 138570754

IUPACN-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide
SMILES[H]/N=C/N(C)/C(C)=C/CCC=C
InChIInChI=1S/C9H16N2/c1-4-5-6-7-9(2)11(3)8-10/h4,7-8,10H,1,5-6H2,2-3H3/b9-7+,10-8+
InChIKeyUXPIFJHNQKYUJS-FIFLTTCUSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds5

About N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide

N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide (PubChem CID 138570754) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide
PubChem CID138570754
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC NameN-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide
SMILES[H]/N=C/N(C)/C(C)=C/CCC=C
InChIInChI=1S/C9H16N2/c1-4-5-6-7-9(2)11(3)8-10/h4,7-8,10H,1,5-6H2,2-3H3/b9-7+,10-8+
InChIKeyUXPIFJHNQKYUJS-FIFLTTCUSA-N
XLogP2.40
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide?
The IUPAC name of N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide (CID 138570754) is N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide.
What is the SMILES notation for N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide?
The canonical SMILES for N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide is [H]/N=C/N(C)/C(C)=C/CCC=C.
What is the InChIKey of N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide?
The InChIKey is UXPIFJHNQKYUJS-FIFLTTCUSA-N. The full InChI is InChI=1S/C9H16N2/c1-4-5-6-7-9(2)11(3)8-10/h4,7-8,10H,1,5-6H2,2-3H3/b9-7+,10-8+.
What are the key properties of N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide?
N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide has a molecular weight of 152.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide is sourced from PubChem (CID 138570754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).