2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium

C13H20N+ — CID 123407869

IUPAC2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium
SMILESCC=CC=CC1=[N+](C=CCCC)C1C
InChIInChI=1S/C13H20N/c1-4-6-8-10-13-12(3)14(13)11-9-7-5-2/h4,6,8-12H,5,7H2,1-3H3/q+1
InChIKeyDAOYARURLJIQSN-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.29
Rot. Bonds5

About 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium

2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium (PubChem CID 123407869) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium.

Molecular Properties

Compound Name2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium
PubChem CID123407869
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium
SMILESCC=CC=CC1=[N+](C=CCCC)C1C
InChIInChI=1S/C13H20N/c1-4-6-8-10-13-12(3)14(13)11-9-7-5-2/h4,6,8-12H,5,7H2,1-3H3/q+1
InChIKeyDAOYARURLJIQSN-UHFFFAOYSA-N
XLogP3.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 18684141
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(2Z,5Z,6Z)-5-ethylidene-N-[(Z)-prop-1-enyl]octa-2,6-dien-4-imine
CID 89159404
(1E,3E)-5-ethenylimino-N,N-dimethylhexa-1,3-dien-1-amine
CID 89257885
2-ethenyl-N-ethyl-N-methyl-3-methyliminohepta-1,4,6-trien-1-amine
CID 90887442
5,6-Dimethyl-1,4-bis(prop-1-enyl)-2,3-dihydropyridin-1-ium
CID 123238844
(4,6-Dimethyl-3-methylideneocta-4,6-dien-2-ylidene)-methyl-prop-1-enylazanium
CID 123453531
Methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium
CID 123563926
N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine
CID 123613294
Methyl-(4-methyl-3-methylidenehepta-4,6-dien-2-ylidene)-prop-1-enylazanium
CID 123815184
(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine
CID 130193556
(4Z,6Z)-2-N-ethenyl-3-N-ethylocta-4,6-diene-2,3-diimine
CID 130252666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium?
The IUPAC name of 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium (CID 123407869) is 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium.
What is the SMILES notation for 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium?
The canonical SMILES for 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium is CC=CC=CC1=[N+](C=CCCC)C1C.
What is the InChIKey of 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium?
The InChIKey is DAOYARURLJIQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-4-6-8-10-13-12(3)14(13)11-9-7-5-2/h4,6,8-12H,5,7H2,1-3H3/q+1.
What are the key properties of 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium?
2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium has a molecular weight of 190.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-penta-1,3-dienyl-1-pent-1-enyl-2H-azirin-1-ium is sourced from PubChem (CID 123407869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).