tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide

C33H58BrP — CID 160956477

IUPACtricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Br-]
InChIInChI=1S/C33H58P.BrH/c1-28(2)16-14-17-29(3)18-15-19-30(4)26-27-34(31-20-8-5-9-21-31,32-22-10-6-11-23-32)33-24-12-7-13-25-33;/h16,18,26,31-33H,5-15,17,19-25,27H2,1-4H3;1H/q+1;/p-1
InChIKeySWLKPAMVZGFWLZ-UHFFFAOYSA-M
MW565.71 g/mol
LogP8.43
Rot. Bonds11

About tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide

tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide (PubChem CID 160956477) has the molecular formula C33H58BrP and a molecular weight of 565.71 g/mol. Its IUPAC name is tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide.

Molecular Properties

Compound Nametricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide
PubChem CID160956477
Molecular FormulaC33H58BrP
Molecular Weight565.71 g/mol
Exact Mass564.35
IUPAC Nametricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Br-]
InChIInChI=1S/C33H58P.BrH/c1-28(2)16-14-17-29(3)18-15-19-30(4)26-27-34(31-20-8-5-9-21-31,32-22-10-6-11-23-32)33-24-12-7-13-25-33;/h16,18,26,31-33H,5-15,17,19-25,27H2,1-4H3;1H/q+1;/p-1
InChIKeySWLKPAMVZGFWLZ-UHFFFAOYSA-M
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,3E)-1-cyclohexyl-4,8-dimethylnona-3,7-dien-1-amine
CID 124676145
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
(3E)-1-(cyclohexylamino)-4,8-dimethylnona-3,7-dien-2-ol
CID 70435115
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642

Frequently Asked Questions

What is the IUPAC name of tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide?
The IUPAC name of tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide (CID 160956477) is tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide.
What is the SMILES notation for tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide?
The canonical SMILES for tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide is CC(C)=CCCC(C)=CCCC(C)=CC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Br-].
What is the InChIKey of tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide?
The InChIKey is SWLKPAMVZGFWLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H58P.BrH/c1-28(2)16-14-17-29(3)18-15-19-30(4)26-27-34(31-20-8-5-9-21-31,32-22-10-6-11-23-32)33-24-12-7-13-25-33;/h16,18,26,31-33H,5-15,17,19-25,27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide?
tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide has a molecular weight of 565.71 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide is sourced from PubChem (CID 160956477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).