bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)

C34H40N4O12S2 — CID 139087051

IUPACbis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)
SMILESC[NH+]1CCC[C@H]1c1cccnc1.C[NH+]1CCC[C@H]1c1cccnc1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C10H14N2.2C7H6O6S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2*2,4,6,8,10H,3,5,7H2,1H3;2*1-3,8H,(H,9,10)(H,11,12,13)/t2*10-;;/m00../s1
InChIKeyWZFFMFUOMJFQSB-XFMZQWNHSA-N
MW760.84 g/mol
LogP0.85
Rot. Bonds6

About bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)

bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine) (PubChem CID 139087051) has the molecular formula C34H40N4O12S2 and a molecular weight of 760.84 g/mol. Its IUPAC name is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine).

Molecular Properties

Compound Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)
PubChem CID139087051
Molecular FormulaC34H40N4O12S2
Molecular Weight760.84 g/mol
Exact Mass760.21
IUPAC Namebis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)
SMILESC[NH+]1CCC[C@H]1c1cccnc1.C[NH+]1CCC[C@H]1c1cccnc1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/2C10H14N2.2C7H6O6S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2*2,4,6,8,10H,3,5,7H2,1H3;2*1-3,8H,(H,9,10)(H,11,12,13)/t2*10-;;/m00../s1
InChIKeyWZFFMFUOMJFQSB-XFMZQWNHSA-N
XLogP0.85
TPSA264.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Indole, 3-(2-(dimethylamino)ethyl)-, sulfosalicylate
CID 58944
4-Aminopyridinium 3-carboxy-4-hydroxybenzenesulfonate sesquihydrate
CID 129881559
3-Aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate
CID 139060250
4,4'-Bipyridinium sulfosalicyclate monohydrate
CID 139066238
Bis(2,2'-bipyridine)(3-carboxy-4-hydroxybenzenesulfonato)copper(II) 3-carboxy-4-hydroxybenzenesulfonate
CID 139067408
Bis(3-carboxy-4-hydroxybenzenesulfonate);bis(5-methylpyridin-1-ium-2-amine)
CID 139079353
Bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
CID 139138858
4,4'-Bipyridinium benzene-1,2,4,5-tetracarboxylate
CID 139147928
Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II) dihydrate
CID 168308814
2-carboxy-4-sulfophenolate;(NZ)-N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine
CID 88768642
2-carboxy-4-sulfophenolate;N-[(1-dodecylpyridin-1-ium-3-yl)methylidene]hydroxylamine
CID 88768643
2-Hydroxybenzoic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 159601367

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)?
The IUPAC name of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine) (CID 139087051) is bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine).
What is the SMILES notation for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)?
The canonical SMILES for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine) is C[NH+]1CCC[C@H]1c1cccnc1.C[NH+]1CCC[C@H]1c1cccnc1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)?
The InChIKey is WZFFMFUOMJFQSB-XFMZQWNHSA-N. The full InChI is InChI=1S/2C10H14N2.2C7H6O6S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2*2,4,6,8,10H,3,5,7H2,1H3;2*1-3,8H,(H,9,10)(H,11,12,13)/t2*10-;;/m00../s1.
What are the key properties of bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine)?
bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine) has a molecular weight of 760.84 g/mol, XLogP of 0.85, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-4-hydroxybenzenesulfonate);bis(3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine) is sourced from PubChem (CID 139087051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).