1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium

C16H29N2+ — CID 123274994

IUPAC1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium
SMILESC=C1CCC(CC)C(C)=C(C)N1CC(C)=[N+](C)C
InChIInChI=1S/C16H29N2/c1-8-16-10-9-12(2)18(15(5)14(16)4)11-13(3)17(6)7/h16H,2,8-11H2,1,3-7H3/q+1
InChIKeyIMLDXGBIRYXLFK-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.65
Rot. Bonds3

About 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium

1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium (PubChem CID 123274994) has the molecular formula C16H29N2+ and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium.

Molecular Properties

Compound Name1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium
PubChem CID123274994
Molecular FormulaC16H29N2+
Molecular Weight249.42 g/mol
Exact Mass249.23
IUPAC Name1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium
SMILESC=C1CCC(CC)C(C)=C(C)N1CC(C)=[N+](C)C
InChIInChI=1S/C16H29N2/c1-8-16-10-9-12(2)18(15(5)14(16)4)11-13(3)17(6)7/h16H,2,8-11H2,1,3-7H3/q+1
InChIKeyIMLDXGBIRYXLFK-UHFFFAOYSA-N
XLogP3.65
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,3,8-trimethyl-N-[7-(2-methyl-3-methylideneheptyl)iminooct-2-en-2-yl]non-7-en-1-amine
CID 123241621
N,2,4,6-tetramethyl-N-(2-methyliminoethyl)hepta-2,6-dien-3-amine
CID 123380851
(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine
CID 155483682
(4E)-N-ethyl-N,3-dimethyl-4-[(propan-2-ylideneamino)methylidene]hexan-1-amine
CID 163511107
3-(2,5-dimethyl-3H-pyrrol-4-yl)-N,N-dipropylbutan-1-amine
CID 170409744

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium?
The IUPAC name of 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium (CID 123274994) is 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium.
What is the SMILES notation for 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium?
The canonical SMILES for 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium is C=C1CCC(CC)C(C)=C(C)N1CC(C)=[N+](C)C.
What is the InChIKey of 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium?
The InChIKey is IMLDXGBIRYXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2/c1-8-16-10-9-12(2)18(15(5)14(16)4)11-13(3)17(6)7/h16H,2,8-11H2,1,3-7H3/q+1.
What are the key properties of 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium?
1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium has a molecular weight of 249.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-6,7-dimethyl-2-methylidene-4,5-dihydro-3H-azepin-1-yl)propan-2-ylidene-dimethylazanium is sourced from PubChem (CID 123274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).