2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid

C28H30N2O12S3 — CID 59141748

IUPAC2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid
SMILESCc1cc2c(-c3c(C(=O)O)cccc3S(=O)(=O)O)c3cc(C)/c(=N/CCCOOOS)cc-3oc2cc1NCCCS(=O)(=O)O
InChIInChI=1S/C28H30N2O12S3/c1-16-12-19-23(14-21(16)29-8-4-10-39-41-42-43)40-24-15-22(30-9-5-11-44(33,34)35)17(2)13-20(24)26(19)27-18(28(31)32)6-3-7-25(27)45(36,37)38/h3,6-7,12-15,30,43H,4-5,8-11H2,1-2H3,(H,31,32)(H,33,34,35)(H,36,37,38)/b29-21+
InChIKeyCEJCWYHJAMRRIJ-XHLNEMQHSA-N
MW682.75 g/mol
LogP4.47
Rot. Bonds14

About 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid

2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid (PubChem CID 59141748) has the molecular formula C28H30N2O12S3 and a molecular weight of 682.75 g/mol. Its IUPAC name is 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid.

Molecular Properties

Compound Name2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid
PubChem CID59141748
Molecular FormulaC28H30N2O12S3
Molecular Weight682.75 g/mol
Exact Mass682.10
IUPAC Name2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid
SMILESCc1cc2c(-c3c(C(=O)O)cccc3S(=O)(=O)O)c3cc(C)/c(=N/CCCOOOS)cc-3oc2cc1NCCCS(=O)(=O)O
InChIInChI=1S/C28H30N2O12S3/c1-16-12-19-23(14-21(16)29-8-4-10-39-41-42-43)40-24-15-22(30-9-5-11-44(33,34)35)17(2)13-20(24)26(19)27-18(28(31)32)6-3-7-25(27)45(36,37)38/h3,6-7,12-15,30,43H,4-5,8-11H2,1-2H3,(H,31,32)(H,33,34,35)(H,36,37,38)/b29-21+
InChIKeyCEJCWYHJAMRRIJ-XHLNEMQHSA-N
XLogP4.47
TPSA211.26 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate
CID 166571485
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
CID 101338821
2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid
CID 173371322
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 154595219

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid?
The IUPAC name of 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid (CID 59141748) is 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid.
What is the SMILES notation for 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid?
The canonical SMILES for 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid is Cc1cc2c(-c3c(C(=O)O)cccc3S(=O)(=O)O)c3cc(C)/c(=N/CCCOOOS)cc-3oc2cc1NCCCS(=O)(=O)O.
What is the InChIKey of 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid?
The InChIKey is CEJCWYHJAMRRIJ-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H30N2O12S3/c1-16-12-19-23(14-21(16)29-8-4-10-39-41-42-43)40-24-15-22(30-9-5-11-44(33,34)35)17(2)13-20(24)26(19)27-18(28(31)32)6-3-7-25(27)45(36,37)38/h3,6-7,12-15,30,43H,4-5,8-11H2,1-2H3,(H,31,32)(H,33,34,35)(H,36,37,38)/b29-21+.
What are the key properties of 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid?
2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid has a molecular weight of 682.75 g/mol, XLogP of 4.47, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid is sourced from PubChem (CID 59141748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).