acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide

C56H77BrO4S2 — CID 162241735

IUPACacetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide
SMILESCC(=O)O.CC(=O)[O-].CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.[Br-]
InChIInChI=1S/2C26H35S.2C2H4O2.BrH/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;2*1-2(3)4;/h2*12-13,15-22H,2-11,14H2,1H3;2*1H3,(H,3,4);1H/q2*+1;;;/p-2
InChIKeySYTYPUPDVSCYDE-UHFFFAOYSA-L
MW958.27 g/mol
LogP13.93
Rot. Bonds24

About acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide

acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide (PubChem CID 162241735) has the molecular formula C56H77BrO4S2 and a molecular weight of 958.27 g/mol. Its IUPAC name is acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide.

Molecular Properties

Compound Nameacetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide
PubChem CID162241735
Molecular FormulaC56H77BrO4S2
Molecular Weight958.27 g/mol
Exact Mass956.44
IUPAC Nameacetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide
SMILESCC(=O)O.CC(=O)[O-].CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.[Br-]
InChIInChI=1S/2C26H35S.2C2H4O2.BrH/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;2*1-2(3)4;/h2*12-13,15-22H,2-11,14H2,1H3;2*1H3,(H,3,4);1H/q2*+1;;;/p-2
InChIKeySYTYPUPDVSCYDE-UHFFFAOYSA-L
XLogP13.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.27
LogP ≤ 513.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 23717024
carbonic acid;pentylbenzene
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CID 90001206
bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
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octylbenzene
CID 16607
octacosylbenzene
CID 14228596
octaoctacontylbenzene
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pentanonacontylbenzene
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CID 174970881

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide?
The IUPAC name of acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide (CID 162241735) is acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide.
What is the SMILES notation for acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide?
The canonical SMILES for acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide is CC(=O)O.CC(=O)[O-].CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.[Br-].
What is the InChIKey of acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide?
The InChIKey is SYTYPUPDVSCYDE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H35S.2C2H4O2.BrH/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;2*1-2(3)4;/h2*12-13,15-22H,2-11,14H2,1H3;2*1H3,(H,3,4);1H/q2*+1;;;/p-2.
What are the key properties of acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide?
acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide has a molecular weight of 958.27 g/mol, XLogP of 13.93, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);acetate;bromide is sourced from PubChem (CID 162241735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).