4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid

C25H22NO8S2+ — CID 121357227

IUPAC4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(C2=c3cc4c5c(c3Oc3cc(O)ccc32)CCC[N+]=5CCC4)c(S(=O)(=O)O)c1
InChIInChI=1S/C25H21NO8S2/c27-15-5-7-17-21(12-15)34-25-19-4-2-10-26-9-1-3-14(24(19)26)11-20(25)23(17)18-8-6-16(35(28,29)30)13-22(18)36(31,32)33/h5-8,11-13H,1-4,9-10H2,(H2,28,29,30,31,32,33)/p+1
InChIKeyQDWRAMBVYIEPBB-UHFFFAOYSA-O
MW528.58 g/mol
LogP1.62
Rot. Bonds3

About 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid

4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid (PubChem CID 121357227) has the molecular formula C25H22NO8S2+ and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid
PubChem CID121357227
Molecular FormulaC25H22NO8S2+
Molecular Weight528.58 g/mol
Exact Mass528.08
IUPAC Name4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(C2=c3cc4c5c(c3Oc3cc(O)ccc32)CCC[N+]=5CCC4)c(S(=O)(=O)O)c1
InChIInChI=1S/C25H21NO8S2/c27-15-5-7-17-21(12-15)34-25-19-4-2-10-26-9-1-3-14(24(19)26)11-20(25)23(17)18-8-6-16(35(28,29)30)13-22(18)36(31,32)33/h5-8,11-13H,1-4,9-10H2,(H2,28,29,30,31,32,33)/p+1
InChIKeyQDWRAMBVYIEPBB-UHFFFAOYSA-O
XLogP1.62
TPSA141.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid (CID 121357227) is 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid is O=S(=O)(O)c1ccc(C2=c3cc4c5c(c3Oc3cc(O)ccc32)CCC[N+]=5CCC4)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid?
The InChIKey is QDWRAMBVYIEPBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21NO8S2/c27-15-5-7-17-21(12-15)34-25-19-4-2-10-26-9-1-3-14(24(19)26)11-20(25)23(17)18-8-6-16(35(28,29)30)13-22(18)36(31,32)33/h5-8,11-13H,1-4,9-10H2,(H2,28,29,30,31,32,33)/p+1.
What are the key properties of 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid?
4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid has a molecular weight of 528.58 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-3-oxa-17-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1,4(9),5,7,10,12,17(21)-heptaen-10-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 121357227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).