5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate

C33H34N2O5S — CID 87526333

IUPAC5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2O)c2ccccc21.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C26H26N2O.C7H8O4S/c1-4-17-28-23-13-9-7-11-20(23)26(21-12-8-10-14-24(21)28)22-16-15-19(18-25(22)29)27(5-2)6-3;1-5-2-3-6(8)4-7(5)12(9,10)11/h4,7-16,18H,1,5-6,17H2,2-3H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyKTXACULJILPVOE-UHFFFAOYSA-N
MW570.71 g/mol
LogP6.29
Rot. Bonds7

About 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate

5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate (PubChem CID 87526333) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Name5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate
PubChem CID87526333
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC Name5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2O)c2ccccc21.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C26H26N2O.C7H8O4S/c1-4-17-28-23-13-9-7-11-20(23)26(21-12-8-10-14-24(21)28)22-16-15-19(18-25(22)29)27(5-2)6-3;1-5-2-3-6(8)4-7(5)12(9,10)11/h4,7-16,18H,1,5-6,17H2,2-3H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyKTXACULJILPVOE-UHFFFAOYSA-N
XLogP6.29
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate?
The IUPAC name of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate (CID 87526333) is 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate.
What is the SMILES notation for 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate?
The canonical SMILES for 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate is C=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2O)c2ccccc21.Cc1ccc(O)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate?
The InChIKey is KTXACULJILPVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O.C7H8O4S/c1-4-17-28-23-13-9-7-11-20(23)26(21-12-8-10-14-24(21)28)22-16-15-19(18-25(22)29)27(5-2)6-3;1-5-2-3-6(8)4-7(5)12(9,10)11/h4,7-16,18H,1,5-6,17H2,2-3H3;2-4,8H,1H3,(H,9,10,11).
What are the key properties of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate?
5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate has a molecular weight of 570.71 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate is sourced from PubChem (CID 87526333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).