12-bromododec-2-enyl(triphenyl)phosphanium chloride

C30H37BrClP — CID 174231391

IUPAC12-bromododec-2-enyl(triphenyl)phosphanium chloride
SMILESBrCCCCCCCCCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C30H37BrP.ClH/c31-26-18-7-5-3-1-2-4-6-8-19-27-32(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30;/h8-17,19-25H,1-7,18,26-27H2;1H/q+1;/p-1
InChIKeyVAIOIBJRCDWOMB-UHFFFAOYSA-M
MW543.96 g/mol
LogP5.06
Rot. Bonds14

About 12-bromododec-2-enyl(triphenyl)phosphanium chloride

12-bromododec-2-enyl(triphenyl)phosphanium chloride (PubChem CID 174231391) has the molecular formula C30H37BrClP and a molecular weight of 543.96 g/mol. Its IUPAC name is 12-bromododec-2-enyl(triphenyl)phosphanium chloride.

Molecular Properties

Compound Name12-bromododec-2-enyl(triphenyl)phosphanium chloride
PubChem CID174231391
Molecular FormulaC30H37BrClP
Molecular Weight543.96 g/mol
Exact Mass542.15
IUPAC Name12-bromododec-2-enyl(triphenyl)phosphanium chloride
SMILESBrCCCCCCCCCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C30H37BrP.ClH/c31-26-18-7-5-3-1-2-4-6-8-19-27-32(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30;/h8-17,19-25H,1-7,18,26-27H2;1H/q+1;/p-1
InChIKeyVAIOIBJRCDWOMB-UHFFFAOYSA-M
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.96
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

10-bromodec-2-enyl(triphenyl)phosphanium
CID 174231321
10-bromodec-2-enyl(triphenyl)phosphanium bromide
CID 174231358
9-chloronon-2-enyl(triphenyl)phosphanium chloride
CID 174231324
12-iodododec-2-enyl(triphenyl)phosphanium
CID 174231296
6-chlorohex-2-enyl(triphenyl)phosphanium bromide
CID 174231395
triphenyl-[(E)-6-phenylhex-2-enyl]phosphanium
CID 101160336
[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide
CID 20833566
5-bromopentyl(triphenyl)phosphanium
CID 53436148
8-bromooctyl(triphenyl)phosphanium
CID 11991463
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462
[(6E,12E)-nonadeca-6,12,18-trienyl]-triphenylphosphanium
CID 101375603
triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990

Frequently Asked Questions

What is the IUPAC name of 12-bromododec-2-enyl(triphenyl)phosphanium chloride?
The IUPAC name of 12-bromododec-2-enyl(triphenyl)phosphanium chloride (CID 174231391) is 12-bromododec-2-enyl(triphenyl)phosphanium chloride.
What is the SMILES notation for 12-bromododec-2-enyl(triphenyl)phosphanium chloride?
The canonical SMILES for 12-bromododec-2-enyl(triphenyl)phosphanium chloride is BrCCCCCCCCCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 12-bromododec-2-enyl(triphenyl)phosphanium chloride?
The InChIKey is VAIOIBJRCDWOMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37BrP.ClH/c31-26-18-7-5-3-1-2-4-6-8-19-27-32(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30;/h8-17,19-25H,1-7,18,26-27H2;1H/q+1;/p-1.
What are the key properties of 12-bromododec-2-enyl(triphenyl)phosphanium chloride?
12-bromododec-2-enyl(triphenyl)phosphanium chloride has a molecular weight of 543.96 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromododec-2-enyl(triphenyl)phosphanium chloride is sourced from PubChem (CID 174231391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).