ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium

C12H24N+ — CID 90980395

IUPACethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium
SMILESC=[N+](CC)C(CC(C)(C)C)=C(C)C
InChIInChI=1S/C12H24N/c1-8-13(7)11(10(2)3)9-12(4,5)6/h7-9H2,1-6H3/q+1
InChIKeySYXAPFIVEVIHEX-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.45
Rot. Bonds3

About ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium

ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium (PubChem CID 90980395) has the molecular formula C12H24N+ and a molecular weight of 182.33 g/mol. Its IUPAC name is ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium.

Molecular Properties

Compound Nameethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium
PubChem CID90980395
Molecular FormulaC12H24N+
Molecular Weight182.33 g/mol
Exact Mass182.19
IUPAC Nameethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium
SMILESC=[N+](CC)C(CC(C)(C)C)=C(C)C
InChIInChI=1S/C12H24N/c1-8-13(7)11(10(2)3)9-12(4,5)6/h7-9H2,1-6H3/q+1
InChIKeySYXAPFIVEVIHEX-UHFFFAOYSA-N
XLogP3.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium?
The IUPAC name of ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium (CID 90980395) is ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium.
What is the SMILES notation for ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium?
The canonical SMILES for ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium is C=[N+](CC)C(CC(C)(C)C)=C(C)C.
What is the InChIKey of ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium?
The InChIKey is SYXAPFIVEVIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N/c1-8-13(7)11(10(2)3)9-12(4,5)6/h7-9H2,1-6H3/q+1.
What are the key properties of ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium?
ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium has a molecular weight of 182.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methylidene-(2,5,5-trimethylhex-2-en-3-yl)azanium is sourced from PubChem (CID 90980395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).