2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium

C11H19NO — CID 10997653

IUPAC2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium
SMILESC=CCCC1CCCCC(C)=[N+]1[O-]
InChIInChI=1S/C11H19NO/c1-3-4-8-11-9-6-5-7-10(2)12(11)13/h3,11H,1,4-9H2,2H3
InChIKeyZBQHIEGWIDHWLB-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.87
Rot. Bonds3

About 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium

2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium (PubChem CID 10997653) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium.

Molecular Properties

Compound Name2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium
PubChem CID10997653
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium
SMILESC=CCCC1CCCCC(C)=[N+]1[O-]
InChIInChI=1S/C11H19NO/c1-3-4-8-11-9-6-5-7-10(2)12(11)13/h3,11H,1,4-9H2,2H3
InChIKeyZBQHIEGWIDHWLB-UHFFFAOYSA-N
XLogP2.87
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Butenyl)-6-methyl-2,3,4,5-tetrahydropyridine 1-oxide
CID 14808042
N-propan-2-yldec-9-en-1-imine oxide
CID 170783301
N-cyclohexylhex-5-en-2-imine oxide
CID 44519936
2-(3-Butenyl)-6-methyl-2,3,4,5-tetrahydropyridine
CID 129798131
2-Allyl-6-pentyl-2,3,4,5-tetrahydropyridine 1-oxide
CID 129798451
7-but-3-enyl-3,4,5,6-tetrahydro-2H-azepine
CID 10986427
7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine
CID 100994946
7-methyl-2-(4-methylpent-3-enyl)-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium
CID 101557685
5-hex-5-enyl-2-pentyl-3,4-dihydro-2H-pyrrole
CID 20368617
N-propan-2-yldec-9-en-1-imine oxide
CID 166527604
2-(Iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium
CID 11404025
2-methyl-5-undec-10-enyl-3,4-dihydro-2H-pyrrole
CID 15722664

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium?
The IUPAC name of 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium (CID 10997653) is 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium.
What is the SMILES notation for 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium?
The canonical SMILES for 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium is C=CCCC1CCCCC(C)=[N+]1[O-].
What is the InChIKey of 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium?
The InChIKey is ZBQHIEGWIDHWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-4-8-11-9-6-5-7-10(2)12(11)13/h3,11H,1,4-9H2,2H3.
What are the key properties of 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium?
2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium has a molecular weight of 181.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium is sourced from PubChem (CID 10997653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).