chlorotin(3+);tris(2,2-dibutyloctadecanoate)

C78H153ClO6Sn — CID 173446918

IUPACchlorotin(3+);tris(2,2-dibutyloctadecanoate)
SMILESCCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].Cl[Sn+3]
InChIInChI=1S/3C26H52O2.ClH.Sn/c3*1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-26(25(27)28,22-8-5-2)23-9-6-3;;/h3*4-24H2,1-3H3,(H,27,28);1H;/q;;;;+4/p-4
InChIKeyUTRRUWKMNYRZHL-UHFFFAOYSA-J
MW1341.24 g/mol
LogP24.23
Rot. Bonds66

About chlorotin(3+);tris(2,2-dibutyloctadecanoate)

chlorotin(3+);tris(2,2-dibutyloctadecanoate) (PubChem CID 173446918) has the molecular formula C78H153ClO6Sn and a molecular weight of 1341.24 g/mol. Its IUPAC name is chlorotin(3+);tris(2,2-dibutyloctadecanoate).

Molecular Properties

Compound Namechlorotin(3+);tris(2,2-dibutyloctadecanoate)
PubChem CID173446918
Molecular FormulaC78H153ClO6Sn
Molecular Weight1341.24 g/mol
Exact Mass1341.04
IUPAC Namechlorotin(3+);tris(2,2-dibutyloctadecanoate)
SMILESCCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].Cl[Sn+3]
InChIInChI=1S/3C26H52O2.ClH.Sn/c3*1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-26(25(27)28,22-8-5-2)23-9-6-3;;/h3*4-24H2,1-3H3,(H,27,28);1H;/q;;;;+4/p-4
InChIKeyUTRRUWKMNYRZHL-UHFFFAOYSA-J
XLogP24.23
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.24
LogP ≤ 524.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
calcium bis(2,2-diethylhexanoate)
CID 88636538
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
calcium 2,2-didodecylpropanedioate
CID 153423845
2-hexyl-2-methylpentadecanoate
CID 57350898
2,2-dibutyloctanoic acid;neodymium
CID 174758367
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
CID 87392974
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991

Frequently Asked Questions

What is the IUPAC name of chlorotin(3+);tris(2,2-dibutyloctadecanoate)?
The IUPAC name of chlorotin(3+);tris(2,2-dibutyloctadecanoate) (CID 173446918) is chlorotin(3+);tris(2,2-dibutyloctadecanoate).
What is the SMILES notation for chlorotin(3+);tris(2,2-dibutyloctadecanoate)?
The canonical SMILES for chlorotin(3+);tris(2,2-dibutyloctadecanoate) is CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCC)(CCCC)C(=O)[O-].Cl[Sn+3].
What is the InChIKey of chlorotin(3+);tris(2,2-dibutyloctadecanoate)?
The InChIKey is UTRRUWKMNYRZHL-UHFFFAOYSA-J. The full InChI is InChI=1S/3C26H52O2.ClH.Sn/c3*1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-26(25(27)28,22-8-5-2)23-9-6-3;;/h3*4-24H2,1-3H3,(H,27,28);1H;/q;;;;+4/p-4.
What are the key properties of chlorotin(3+);tris(2,2-dibutyloctadecanoate)?
chlorotin(3+);tris(2,2-dibutyloctadecanoate) has a molecular weight of 1341.24 g/mol, XLogP of 24.23, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chlorotin(3+);tris(2,2-dibutyloctadecanoate) is sourced from PubChem (CID 173446918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).