4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C30H34N2O7S — CID 45276501

IUPAC4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H27NO4.C6H7NO3S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;7-5-1-3-6(4-2-5)11(8,9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,7H2,(H,8,9,10)
InChIKeyZTXUAFCWLQSXLG-UHFFFAOYSA-N
MW566.68 g/mol
LogP5.06
Rot. Bonds5

About 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 45276501) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID45276501
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Name4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H27NO4.C6H7NO3S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;7-5-1-3-6(4-2-5)11(8,9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,7H2,(H,8,9,10)
InChIKeyZTXUAFCWLQSXLG-UHFFFAOYSA-N
XLogP5.06
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 45276501) is 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is ZTXUAFCWLQSXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.C6H7NO3S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;7-5-1-3-6(4-2-5)11(8,9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,7H2,(H,8,9,10).
What are the key properties of 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 566.68 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 45276501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).