(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne

C9H14N+ — CID 163921015

IUPAC(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne
SMILESC=C[C@H]1C#[N+]CC(C)CC1
InChIInChI=1S/C9H14N/c1-3-9-5-4-8(2)6-10-7-9/h3,8-9H,1,4-6H2,2H3/q+1/t8?,9-/m1/s1
InChIKeyXXLOBIXYDMRMDH-YGPZHTELSA-N
MW136.22 g/mol
LogP2.55
Rot. Bonds1

About (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne

(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne (PubChem CID 163921015) has the molecular formula C9H14N+ and a molecular weight of 136.22 g/mol. Its IUPAC name is (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne.

Molecular Properties

Compound Name(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne
PubChem CID163921015
Molecular FormulaC9H14N+
Molecular Weight136.22 g/mol
Exact Mass136.11
IUPAC Name(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne
SMILESC=C[C@H]1C#[N+]CC(C)CC1
InChIInChI=1S/C9H14N/c1-3-9-5-4-8(2)6-10-7-9/h3,8-9H,1,4-6H2,2H3/q+1/t8?,9-/m1/s1
InChIKeyXXLOBIXYDMRMDH-YGPZHTELSA-N
XLogP2.55
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylhex-5-enyl)acetonitrilium
CID 163432754

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne?
The IUPAC name of (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne (CID 163921015) is (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne.
What is the SMILES notation for (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne?
The canonical SMILES for (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne is C=C[C@H]1C#[N+]CC(C)CC1.
What is the InChIKey of (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne?
The InChIKey is XXLOBIXYDMRMDH-YGPZHTELSA-N. The full InChI is InChI=1S/C9H14N/c1-3-9-5-4-8(2)6-10-7-9/h3,8-9H,1,4-6H2,2H3/q+1/t8?,9-/m1/s1.
What are the key properties of (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne?
(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne has a molecular weight of 136.22 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne is sourced from PubChem (CID 163921015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).