3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid

C20H25N2O7S2+ — CID 20610503

IUPAC3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCc1oc2cc3c(cc2[n+]1CCCS(=O)(=O)O)c1ccccc1n3CCCS(O)(O)O
InChIInChI=1S/C20H24N2O7S2/c1-14-21(8-4-10-30(23,24)25)19-12-16-15-6-2-3-7-17(15)22(9-5-11-31(26,27)28)18(16)13-20(19)29-14/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H3-,23,24,25,26,27,28)/p+1
InChIKeyZTGHJIXVWBAESD-UHFFFAOYSA-O
MW469.56 g/mol
LogP4.03
Rot. Bonds8

About 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 20610503) has the molecular formula C20H25N2O7S2+ and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID20610503
Molecular FormulaC20H25N2O7S2+
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC Name3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCc1oc2cc3c(cc2[n+]1CCCS(=O)(=O)O)c1ccccc1n3CCCS(O)(O)O
InChIInChI=1S/C20H24N2O7S2/c1-14-21(8-4-10-30(23,24)25)19-12-16-15-6-2-3-7-17(15)22(9-5-11-31(26,27)28)18(16)13-20(19)29-14/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H3-,23,24,25,26,27,28)/p+1
InChIKeyZTGHJIXVWBAESD-UHFFFAOYSA-O
XLogP4.03
TPSA137.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-carbazol-9-ylbutane-1-sulfonic acid
CID 87202884
3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid
CID 59991261
4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid
CID 21138345
3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
CID 87061490
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
CID 20714947
4-(7,14-dioxo-12H-naphtho[2,3-b]acridin-5-yl)butane-1-sulfonic acid
CID 148513001
3-[1,3-bis(oxomethylidene)isoindol-2-yl]propane-1-sulfonic acid
CID 175954593
9-(4-carbazol-9-ylbutyl)-3,6-dimethylcarbazole
CID 58771349
3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
CID 172878734
ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate
CID 101239187
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid (CID 20610503) is 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid is Cc1oc2cc3c(cc2[n+]1CCCS(=O)(=O)O)c1ccccc1n3CCCS(O)(O)O.
What is the InChIKey of 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is ZTGHJIXVWBAESD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O7S2/c1-14-21(8-4-10-30(23,24)25)19-12-16-15-6-2-3-7-17(15)22(9-5-11-31(26,27)28)18(16)13-20(19)29-14/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H3-,23,24,25,26,27,28)/p+1.
What are the key properties of 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 469.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20610503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).