3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate

C28H28N2O12S3-2 — CID 166571485

IUPAC3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate
SMILESCc1cc2c(-c3ccc(S(=O)(=O)[O-])cc3C(=O)O)c3cc(C)/c(=N/CCCOOOS)cc-3oc2cc1NCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H30N2O12S3/c1-16-11-21-25(14-23(16)29-7-3-9-39-41-42-43)40-26-15-24(30-8-4-10-44(33,34)35)17(2)12-22(26)27(21)19-6-5-18(45(36,37)38)13-20(19)28(31)32/h5-6,11-15,30,43H,3-4,7-10H2,1-2H3,(H,31,32)(H,33,34,35)(H,36,37,38)/p-2/b29-23+
InChIKeySEPMVOXZBHUCRW-BYNJWEBRSA-L
MW680.73 g/mol
LogP3.79
Rot. Bonds14

About 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate

3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate (PubChem CID 166571485) has the molecular formula C28H28N2O12S3-2 and a molecular weight of 680.73 g/mol. Its IUPAC name is 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate
PubChem CID166571485
Molecular FormulaC28H28N2O12S3-2
Molecular Weight680.73 g/mol
Exact Mass680.08
IUPAC Name3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate
SMILESCc1cc2c(-c3ccc(S(=O)(=O)[O-])cc3C(=O)O)c3cc(C)/c(=N/CCCOOOS)cc-3oc2cc1NCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H30N2O12S3/c1-16-11-21-25(14-23(16)29-7-3-9-39-41-42-43)40-26-15-24(30-8-4-10-44(33,34)35)17(2)12-22(26)27(21)19-6-5-18(45(36,37)38)13-20(19)28(31)32/h5-6,11-15,30,43H,3-4,7-10H2,1-2H3,(H,31,32)(H,33,34,35)(H,36,37,38)/p-2/b29-23+
InChIKeySEPMVOXZBHUCRW-BYNJWEBRSA-L
XLogP3.79
TPSA216.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate?
The IUPAC name of 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate (CID 166571485) is 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate is Cc1cc2c(-c3ccc(S(=O)(=O)[O-])cc3C(=O)O)c3cc(C)/c(=N/CCCOOOS)cc-3oc2cc1NCCCS(=O)(=O)[O-].
What is the InChIKey of 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate?
The InChIKey is SEPMVOXZBHUCRW-BYNJWEBRSA-L. The full InChI is InChI=1S/C28H30N2O12S3/c1-16-11-21-25(14-23(16)29-7-3-9-39-41-42-43)40-26-15-24(30-8-4-10-44(33,34)35)17(2)12-22(26)27(21)19-6-5-18(45(36,37)38)13-20(19)28(31)32/h5-6,11-15,30,43H,3-4,7-10H2,1-2H3,(H,31,32)(H,33,34,35)(H,36,37,38)/p-2/b29-23+.
What are the key properties of 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate?
3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate has a molecular weight of 680.73 g/mol, XLogP of 3.79, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 166571485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).