2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol

C27H33N3O2 — CID 59211315

IUPAC2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C2c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)c(O)c1
InChIInChI=1S/C27H33N3O2/c1-7-30(8-2)20-11-12-21(24(31)15-20)27-22-13-9-18(28(3)4)16-25(22)32-26-17-19(29(5)6)10-14-23(26)27/h9-17,27,31H,7-8H2,1-6H3
InChIKeyPKFOQQDCVXGKOG-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.66
Rot. Bonds6

About 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol

2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol (PubChem CID 59211315) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol
PubChem CID59211315
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C2c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)c(O)c1
InChIInChI=1S/C27H33N3O2/c1-7-30(8-2)20-11-12-21(24(31)15-20)27-22-13-9-18(28(3)4)16-25(22)32-26-17-19(29(5)6)10-14-23(26)27/h9-17,27,31H,7-8H2,1-6H3
InChIKeyPKFOQQDCVXGKOG-UHFFFAOYSA-N
XLogP5.66
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol?
The IUPAC name of 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol (CID 59211315) is 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol is CCN(CC)c1ccc(C2c3ccc(N(C)C)cc3Oc3cc(N(C)C)ccc32)c(O)c1.
What is the InChIKey of 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol?
The InChIKey is PKFOQQDCVXGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-7-30(8-2)20-11-12-21(24(31)15-20)27-22-13-9-18(28(3)4)16-25(22)32-26-17-19(29(5)6)10-14-23(26)27/h9-17,27,31H,7-8H2,1-6H3.
What are the key properties of 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol?
2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol has a molecular weight of 431.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol is sourced from PubChem (CID 59211315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).