butane;2-nonylphenolate;stannanylium

C27H54OSn — CID 171039612

IUPACbutane;2-nonylphenolate;stannanylium
SMILESCCCC.CCCC.CCCC.CCCCCCCCCc1ccccc1[O-].[SnH+]
InChIInChI=1S/C15H24O.3C4H10.Sn.H/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;3*1-3-4-2;;/h9-10,12-13,16H,2-8,11H2,1H3;3*3-4H2,1-2H3;;/q;;;;+1;/p-1
InChIKeyWGAQSHLWUOOUGY-UHFFFAOYSA-M
MW513.44 g/mol
LogP8.82
Rot. Bonds11

About butane;2-nonylphenolate;stannanylium

butane;2-nonylphenolate;stannanylium (PubChem CID 171039612) has the molecular formula C27H54OSn and a molecular weight of 513.44 g/mol. Its IUPAC name is butane;2-nonylphenolate;stannanylium.

Molecular Properties

Compound Namebutane;2-nonylphenolate;stannanylium
PubChem CID171039612
Molecular FormulaC27H54OSn
Molecular Weight513.44 g/mol
Exact Mass514.32
IUPAC Namebutane;2-nonylphenolate;stannanylium
SMILESCCCC.CCCC.CCCC.CCCCCCCCCc1ccccc1[O-].[SnH+]
InChIInChI=1S/C15H24O.3C4H10.Sn.H/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;3*1-3-4-2;;/h9-10,12-13,16H,2-8,11H2,1H3;3*3-4H2,1-2H3;;/q;;;;+1;/p-1
InChIKeyWGAQSHLWUOOUGY-UHFFFAOYSA-M
XLogP8.82
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;2-nonylphenolate;stannanylium?
The IUPAC name of butane;2-nonylphenolate;stannanylium (CID 171039612) is butane;2-nonylphenolate;stannanylium.
What is the SMILES notation for butane;2-nonylphenolate;stannanylium?
The canonical SMILES for butane;2-nonylphenolate;stannanylium is CCCC.CCCC.CCCC.CCCCCCCCCc1ccccc1[O-].[SnH+].
What is the InChIKey of butane;2-nonylphenolate;stannanylium?
The InChIKey is WGAQSHLWUOOUGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O.3C4H10.Sn.H/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;3*1-3-4-2;;/h9-10,12-13,16H,2-8,11H2,1H3;3*3-4H2,1-2H3;;/q;;;;+1;/p-1.
What are the key properties of butane;2-nonylphenolate;stannanylium?
butane;2-nonylphenolate;stannanylium has a molecular weight of 513.44 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-nonylphenolate;stannanylium is sourced from PubChem (CID 171039612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).