2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid

C24H23NO6S2 — CID 130357980

IUPAC2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C24H23NO6S2/c1-4-25(5-2)16-7-10-19-22(13-16)31-21-12-15(3)6-9-18(21)24(19)20-11-8-17(32(26)27)14-23(20)33(28,29)30/h6-14H,3-5H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyDWILMBJHDKAQEH-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.12
Rot. Bonds6

About 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid (PubChem CID 130357980) has the molecular formula C24H23NO6S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
PubChem CID130357980
Molecular FormulaC24H23NO6S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Name2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C24H23NO6S2/c1-4-25(5-2)16-7-10-19-22(13-16)31-21-12-15(3)6-9-18(21)24(19)20-11-8-17(32(26)27)14-23(20)33(28,29)30/h6-14H,3-5H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyDWILMBJHDKAQEH-UHFFFAOYSA-N
XLogP3.12
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
CID 158791063
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
N,N-diethyl-6-methylidene-9-pyridin-3-ylxanthen-3-amine
CID 146319584
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
CID 146319587
4-(diethylamino)benzenesulfinic acid
CID 68861817
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
CID 158643512
5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
CID 122174015
9-(4-aminophenyl)-N,N-dimethyl-6-methylidenexanthen-3-amine
CID 21053809

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid?
The IUPAC name of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid (CID 130357980) is 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid.
What is the SMILES notation for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid?
The canonical SMILES for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid is C=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid?
The InChIKey is DWILMBJHDKAQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S2/c1-4-25(5-2)16-7-10-19-22(13-16)31-21-12-15(3)6-9-18(21)24(19)20-11-8-17(32(26)27)14-23(20)33(28,29)30/h6-14H,3-5H2,1-2H3,(H,26,27)(H,28,29,30).
What are the key properties of 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid?
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid has a molecular weight of 485.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid is sourced from PubChem (CID 130357980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).