3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide

C30H36N4O4S — CID 146670380

IUPAC3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1S(=O)(=O)N(C)C
InChIInChI=1S/C30H36N4O4S/c1-7-32(8-2)21-15-17-25-27(19-21)38-28-20-22(33(9-3)10-4)16-18-26(28)30(25)24-14-12-11-13-23(24)29(35)34(30)39(36,37)31(5)6/h11-20H,7-10H2,1-6H3
InChIKeyNLENOSOYMGHFBG-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.04
Rot. Bonds8

About 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide

3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide (PubChem CID 146670380) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
PubChem CID146670380
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1S(=O)(=O)N(C)C
InChIInChI=1S/C30H36N4O4S/c1-7-32(8-2)21-15-17-25-27(19-21)38-28-20-22(33(9-3)10-4)16-18-26(28)30(25)24-14-12-11-13-23(24)29(35)34(30)39(36,37)31(5)6/h11-20H,7-10H2,1-6H3
InChIKeyNLENOSOYMGHFBG-UHFFFAOYSA-N
XLogP5.04
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464
4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
CID 53386868
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 25069362
2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 147723557
2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
CID 146670379
2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 102193560
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
CID 146671491
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide?
The IUPAC name of 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide (CID 146670380) is 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide.
What is the SMILES notation for 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide?
The canonical SMILES for 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1S(=O)(=O)N(C)C.
What is the InChIKey of 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide?
The InChIKey is NLENOSOYMGHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-7-32(8-2)21-15-17-25-27(19-21)38-28-20-22(33(9-3)10-4)16-18-26(28)30(25)24-14-12-11-13-23(24)29(35)34(30)39(36,37)31(5)6/h11-20H,7-10H2,1-6H3.
What are the key properties of 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide?
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide has a molecular weight of 548.71 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide is sourced from PubChem (CID 146670380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).