dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium

C30H44NO4S2+ — CID 67782643

IUPACdibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
SMILESCCCC[N+](CCCC)(CCCCSc1ccccc1C(=O)O)CCCCSc1ccccc1C(=O)O
InChIInChI=1S/C30H43NO4S2/c1-3-5-19-31(20-6-4-2,21-11-13-23-36-27-17-9-7-15-25(27)29(32)33)22-12-14-24-37-28-18-10-8-16-26(28)30(34)35/h7-10,15-18H,3-6,11-14,19-24H2,1-2H3,(H-,32,33,34,35)/p+1
InChIKeyOFHZWOUQGDFNIS-UHFFFAOYSA-O
MW546.82 g/mol
LogP7.94
Rot. Bonds20

About dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium

dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium (PubChem CID 67782643) has the molecular formula C30H44NO4S2+ and a molecular weight of 546.82 g/mol. Its IUPAC name is dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium.

Molecular Properties

Compound Namedibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
PubChem CID67782643
Molecular FormulaC30H44NO4S2+
Molecular Weight546.82 g/mol
Exact Mass546.27
IUPAC Namedibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
SMILESCCCC[N+](CCCC)(CCCCSc1ccccc1C(=O)O)CCCCSc1ccccc1C(=O)O
InChIInChI=1S/C30H43NO4S2/c1-3-5-19-31(20-6-4-2,21-11-13-23-36-27-17-9-7-15-25(27)29(32)33)22-12-14-24-37-28-18-10-8-16-26(28)30(34)35/h7-10,15-18H,3-6,11-14,19-24H2,1-2H3,(H-,32,33,34,35)/p+1
InChIKeyOFHZWOUQGDFNIS-UHFFFAOYSA-O
XLogP7.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
prop-2-enyl 2-pentylsulfanylbenzoate
CID 70399381
decane;phthalic acid
CID 158763790
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
2-tetracosylsulfanylphenol
CID 139712021
2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid
CID 163530782

Frequently Asked Questions

What is the IUPAC name of dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium?
The IUPAC name of dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium (CID 67782643) is dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium.
What is the SMILES notation for dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium?
The canonical SMILES for dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium is CCCC[N+](CCCC)(CCCCSc1ccccc1C(=O)O)CCCCSc1ccccc1C(=O)O.
What is the InChIKey of dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium?
The InChIKey is OFHZWOUQGDFNIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43NO4S2/c1-3-5-19-31(20-6-4-2,21-11-13-23-36-27-17-9-7-15-25(27)29(32)33)22-12-14-24-37-28-18-10-8-16-26(28)30(34)35/h7-10,15-18H,3-6,11-14,19-24H2,1-2H3,(H-,32,33,34,35)/p+1.
What are the key properties of dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium?
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium has a molecular weight of 546.82 g/mol, XLogP of 7.94, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium is sourced from PubChem (CID 67782643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).