(3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium

C15H28N+ — CID 123825814

IUPAC(3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium
SMILESC=C(C(CCC(C)CC)=C(C)CC)[N+](=C)C
InChIInChI=1S/C15H28N/c1-8-12(3)10-11-15(13(4)9-2)14(5)16(6)7/h12H,5-6,8-11H2,1-4,7H3/q+1
InChIKeyMZDKBJHXBVNDDX-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.40
Rot. Bonds7

About (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium

(3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium (PubChem CID 123825814) has the molecular formula C15H28N+ and a molecular weight of 222.40 g/mol. Its IUPAC name is (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium.

Molecular Properties

Compound Name(3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium
PubChem CID123825814
Molecular FormulaC15H28N+
Molecular Weight222.40 g/mol
Exact Mass222.22
IUPAC Name(3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium
SMILESC=C(C(CCC(C)CC)=C(C)CC)[N+](=C)C
InChIInChI=1S/C15H28N/c1-8-12(3)10-11-15(13(4)9-2)14(5)16(6)7/h12H,5-6,8-11H2,1-4,7H3/q+1
InChIKeyMZDKBJHXBVNDDX-UHFFFAOYSA-N
XLogP4.40
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.40
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 (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium?
The IUPAC name of (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium (CID 123825814) is (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium.
What is the SMILES notation for (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium?
The canonical SMILES for (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium is C=C(C(CCC(C)CC)=C(C)CC)[N+](=C)C.
What is the InChIKey of (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium?
The InChIKey is MZDKBJHXBVNDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N/c1-8-12(3)10-11-15(13(4)9-2)14(5)16(6)7/h12H,5-6,8-11H2,1-4,7H3/q+1.
What are the key properties of (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium?
(3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium has a molecular weight of 222.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium is sourced from PubChem (CID 123825814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).