1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium

C12H22N+ — CID 134837657

IUPAC1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC(C)=CCCCC[N+]1=CCCC1
InChIInChI=1S/C12H22N/c1-12(2)8-4-3-5-9-13-10-6-7-11-13/h8,10H,3-7,9,11H2,1-2H3/q+1
InChIKeyAGYQEOGMOZARQS-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.00
Rot. Bonds5

About 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium

1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 134837657) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID134837657
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC(C)=CCCCC[N+]1=CCCC1
InChIInChI=1S/C12H22N/c1-12(2)8-4-3-5-9-13-10-6-7-11-13/h8,10H,3-7,9,11H2,1-2H3/q+1
InChIKeyAGYQEOGMOZARQS-UHFFFAOYSA-N
XLogP3.00
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylhex-4-enyl)ethanimine
CID 123138690
Ethyl-ethylidene-(3-methylpent-3-enyl)azanium
CID 123358771
4-ethylidene-1-methylpiperidine;N-methylbut-3-en-1-imine
CID 143059291
6-Methylhept-5-en-2-yl-methylidene-pentylazanium
CID 178080500
5-But-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium
CID 102121857
1-(6-Methylhept-5-en-2-ylidene)pyrrolidin-1-ium
CID 102353499

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium (CID 134837657) is 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium is CC(C)=CCCCC[N+]1=CCCC1.
What is the InChIKey of 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is AGYQEOGMOZARQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N/c1-12(2)8-4-3-5-9-13-10-6-7-11-13/h8,10H,3-7,9,11H2,1-2H3/q+1.
What are the key properties of 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium?
1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 180.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 134837657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).