11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium

C44H78Br2NO7P2S2+ — CID 158791055

IUPAC11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium
SMILESBrCCCCCCCCCCCOC1CCCCO1.C1=COCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.OCCCCCCCCCCCBr.[3H][P+](P)=S.c1cc[nH+]cc1
InChIInChI=1S/C16H31BrO2.C11H23BrO.C7H8O3S.C5H5N.C5H8O.H2P2S/c17-13-9-6-4-2-1-3-5-7-10-14-18-16-12-8-11-15-19-16;12-10-8-6-4-2-1-3-5-7-9-11-13;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1;1-2-3/h16H,1-15H2;13H,1-11H2;2-5H,1H3,(H,8,9,10);1-5H;2,4H,1,3,5H2;1H2/p+1/i/hT
InChIKeyJMAKCCPUFPQDTB-MNYXATJNSA-O
MW1021.01 g/mol
LogP12.95
Rot. Bonds23

About 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium

11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium (PubChem CID 158791055) has the molecular formula C44H78Br2NO7P2S2+ and a molecular weight of 1021.01 g/mol. Its IUPAC name is 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium.

Molecular Properties

Compound Name11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium
PubChem CID158791055
Molecular FormulaC44H78Br2NO7P2S2+
Molecular Weight1021.01 g/mol
Exact Mass1018.31
IUPAC Name11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium
SMILESBrCCCCCCCCCCCOC1CCCCO1.C1=COCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.OCCCCCCCCCCCBr.[3H][P+](P)=S.c1cc[nH+]cc1
InChIInChI=1S/C16H31BrO2.C11H23BrO.C7H8O3S.C5H5N.C5H8O.H2P2S/c17-13-9-6-4-2-1-3-5-7-10-14-18-16-12-8-11-15-19-16;12-10-8-6-4-2-1-3-5-7-9-11-13;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1;1-2-3/h16H,1-15H2;13H,1-11H2;2-5H,1H3,(H,8,9,10);1-5H;2,4H,1,3,5H2;1H2/p+1/i/hT
InChIKeyJMAKCCPUFPQDTB-MNYXATJNSA-O
XLogP12.95
TPSA119.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.01
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-bromopropan-1-ol;2-(3-bromopropoxy)oxane;1,8-dibromooct-4-yne;bis(3,4-dihydro-2H-pyran);methane;4-methylbenzenesulfonic acid;oct-4-yne-1,8-diol;2-[8-(oxan-2-yloxy)oct-4-ynoxy]oxane;oxolane;pent-4-yn-1-ol;2-pent-4-ynoxyoxane;bis(phosphanyl-sulfanylidene-tritiophosphanium);tetrabromomethane;triphenylphosphane
CID 159372183
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-(12-bromododecoxy)oxane
CID 11078592
2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran
CID 160628799
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
zinc 2-(3-bromopropoxy)oxane
CID 175895645
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium
CID 160620075
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
6-bromo-N-[3-(oxan-2-yloxy)propyl]pyridin-2-amine;tert-butyl 2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2,6-dibromopyridine;3,4-dihydro-2H-pyran
CID 157460316

Frequently Asked Questions

What is the IUPAC name of 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium?
The IUPAC name of 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium (CID 158791055) is 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium.
What is the SMILES notation for 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium?
The canonical SMILES for 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium is BrCCCCCCCCCCCOC1CCCCO1.C1=COCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.OCCCCCCCCCCCBr.[3H][P+](P)=S.c1cc[nH+]cc1.
What is the InChIKey of 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium?
The InChIKey is JMAKCCPUFPQDTB-MNYXATJNSA-O. The full InChI is InChI=1S/C16H31BrO2.C11H23BrO.C7H8O3S.C5H5N.C5H8O.H2P2S/c17-13-9-6-4-2-1-3-5-7-10-14-18-16-12-8-11-15-19-16;12-10-8-6-4-2-1-3-5-7-9-11-13;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1;1-2-3/h16H,1-15H2;13H,1-11H2;2-5H,1H3,(H,8,9,10);1-5H;2,4H,1,3,5H2;1H2/p+1/i/hT.
What are the key properties of 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium?
11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium has a molecular weight of 1021.01 g/mol, XLogP of 12.95, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundecan-1-ol;2-(11-bromoundecoxy)oxane;3,4-dihydro-2H-pyran;4-methylbenzenesulfonate;phosphanyl-sulfanylidene-tritiophosphanium;pyridin-1-ium is sourced from PubChem (CID 158791055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).