(4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium

C13H26N+ — CID 91613247

IUPAC(4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium
SMILESC=C(C(C)(CC)CC)C(C)(C)[N+](=C)C
InChIInChI=1S/C13H26N/c1-9-13(6,10-2)11(3)12(4,5)14(7)8/h3,7,9-10H2,1-2,4-6,8H3/q+1
InChIKeyYAZOPAYYQRAAHZ-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.49
Rot. Bonds5

About (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium

(4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium (PubChem CID 91613247) has the molecular formula C13H26N+ and a molecular weight of 196.36 g/mol. Its IUPAC name is (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium.

Molecular Properties

Compound Name(4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium
PubChem CID91613247
Molecular FormulaC13H26N+
Molecular Weight196.36 g/mol
Exact Mass196.21
IUPAC Name(4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium
SMILESC=C(C(C)(CC)CC)C(C)(C)[N+](=C)C
InChIInChI=1S/C13H26N/c1-9-13(6,10-2)11(3)12(4,5)14(7)8/h3,7,9-10H2,1-2,4-6,8H3/q+1
InChIKeyYAZOPAYYQRAAHZ-UHFFFAOYSA-N
XLogP3.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium?
The IUPAC name of (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium (CID 91613247) is (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium.
What is the SMILES notation for (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium?
The canonical SMILES for (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium is C=C(C(C)(CC)CC)C(C)(C)[N+](=C)C.
What is the InChIKey of (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium?
The InChIKey is YAZOPAYYQRAAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N/c1-9-13(6,10-2)11(3)12(4,5)14(7)8/h3,7,9-10H2,1-2,4-6,8H3/q+1.
What are the key properties of (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium?
(4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium has a molecular weight of 196.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,4-dimethyl-3-methylidenehexan-2-yl)-methyl-methylideneazanium is sourced from PubChem (CID 91613247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).