13-dodecylpentacosan-13-ylphosphane;hydroiodide

C37H78IP — CID 173401812

IUPAC13-dodecylpentacosan-13-ylphosphane;hydroiodide
SMILESCCCCCCCCCCCCC(P)(CCCCCCCCCCCC)CCCCCCCCCCCC.I
InChIInChI=1S/C37H77P.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h4-36,38H2,1-3H3;1H
InChIKeyIENSBMQNFTTWJH-UHFFFAOYSA-N
MW680.91 g/mol
LogP15.15
Rot. Bonds33

About 13-dodecylpentacosan-13-ylphosphane;hydroiodide

13-dodecylpentacosan-13-ylphosphane;hydroiodide (PubChem CID 173401812) has the molecular formula C37H78IP and a molecular weight of 680.91 g/mol. Its IUPAC name is 13-dodecylpentacosan-13-ylphosphane;hydroiodide.

Molecular Properties

Compound Name13-dodecylpentacosan-13-ylphosphane;hydroiodide
PubChem CID173401812
Molecular FormulaC37H78IP
Molecular Weight680.91 g/mol
Exact Mass680.49
IUPAC Name13-dodecylpentacosan-13-ylphosphane;hydroiodide
SMILESCCCCCCCCCCCCC(P)(CCCCCCCCCCCC)CCCCCCCCCCCC.I
InChIInChI=1S/C37H77P.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h4-36,38H2,1-3H3;1H
InChIKeyIENSBMQNFTTWJH-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

12-undecyltricosan-12-ylphosphane
CID 21324491
7-butyltridecan-7-ylphosphane
CID 118892798
12-undecyltricosan-12-ylphosphane;hydrate
CID 173445625
7-hexyltridecan-7-ylphosphane;hydrobromide
CID 173158553
5-butylnonan-5-ylphosphane;phosphane;hydroiodide
CID 174377690
9-phosphanylheptacosan-9-ylphosphane
CID 174586813
2-pentyl-2-phosphanylpropane-1,3-diol
CID 87113603
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
bis(heptane);dihydroiodide
CID 173372979
hexacosane;hydroiodide
CID 175873194
decane;trihydroiodide
CID 172732531
triacontane;hydroiodide
CID 175873189

Frequently Asked Questions

What is the IUPAC name of 13-dodecylpentacosan-13-ylphosphane;hydroiodide?
The IUPAC name of 13-dodecylpentacosan-13-ylphosphane;hydroiodide (CID 173401812) is 13-dodecylpentacosan-13-ylphosphane;hydroiodide.
What is the SMILES notation for 13-dodecylpentacosan-13-ylphosphane;hydroiodide?
The canonical SMILES for 13-dodecylpentacosan-13-ylphosphane;hydroiodide is CCCCCCCCCCCCC(P)(CCCCCCCCCCCC)CCCCCCCCCCCC.I.
What is the InChIKey of 13-dodecylpentacosan-13-ylphosphane;hydroiodide?
The InChIKey is IENSBMQNFTTWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77P.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37(38,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h4-36,38H2,1-3H3;1H.
What are the key properties of 13-dodecylpentacosan-13-ylphosphane;hydroiodide?
13-dodecylpentacosan-13-ylphosphane;hydroiodide has a molecular weight of 680.91 g/mol, XLogP of 15.15, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dodecylpentacosan-13-ylphosphane;hydroiodide is sourced from PubChem (CID 173401812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).