ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium

C11H20N+ — CID 129302420

IUPACethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium
SMILESC=C(/C=C\CC(C)C)[N+](=C)CC
InChIInChI=1S/C11H20N/c1-6-12(5)11(4)9-7-8-10(2)3/h7,9-10H,4-6,8H2,1-3H3/q+1/b9-7-
InChIKeyHCAHJXPSCJOYBW-CLFYSBASSA-N
MW166.29 g/mol
LogP2.84
Rot. Bonds5

About ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium

ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium (PubChem CID 129302420) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium.

Molecular Properties

Compound Nameethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium
PubChem CID129302420
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Nameethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium
SMILESC=C(/C=C\CC(C)C)[N+](=C)CC
InChIInChI=1S/C11H20N/c1-6-12(5)11(4)9-7-8-10(2)3/h7,9-10H,4-6,8H2,1-3H3/q+1/b9-7-
InChIKeyHCAHJXPSCJOYBW-CLFYSBASSA-N
XLogP2.84
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium?
The IUPAC name of ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium (CID 129302420) is ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium.
What is the SMILES notation for ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium?
The canonical SMILES for ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium is C=C(/C=C\CC(C)C)[N+](=C)CC.
What is the InChIKey of ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium?
The InChIKey is HCAHJXPSCJOYBW-CLFYSBASSA-N. The full InChI is InChI=1S/C11H20N/c1-6-12(5)11(4)9-7-8-10(2)3/h7,9-10H,4-6,8H2,1-3H3/q+1/b9-7-.
What are the key properties of ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium?
ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium has a molecular weight of 166.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3Z)-6-methylhepta-1,3-dien-2-yl]-methylideneazanium is sourced from PubChem (CID 129302420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).