bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane

C79H63Cl6N3O27S4-4 — CID 176546408

IUPACbis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane
SMILESC.CC/N=c1\c(C)cc2c(-c3c(Cl)cc(C(=O)O)c(Cl)c3C(=O)O)c3cc(C)c(C)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].CC/N=c1\c(C)cc2c(-c3c(Cl)ccc(Cl)c3C(=O)O)c3cc(C)c(C)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3c(Cl)ccc(Cl)c3C(=O)O)c-2cc1C.O=C=O.O=C=O
InChIInChI=1S/C26H21Cl2NO11S2.C25H21Cl2NO9S2.C25H21Cl2NO3.2CO2.CH4/c1-5-29-20-10(3)7-13-16(17-15(27)8-14(25(30)31)19(28)18(17)26(32)33)12-6-9(2)11(4)23(41(34,35)36)21(12)40-22(13)24(20)42(37,38)39;1-5-28-20-11(3)9-14-17(18-15(26)6-7-16(27)19(18)25(29)30)13-8-10(2)12(4)23(38(31,32)33)21(13)37-22(14)24(20)39(34,35)36;1-5-28-19-11-21-16(9-14(19)4)22(15-8-12(2)13(3)10-20(15)31-21)23-17(26)6-7-18(27)24(23)25(29)30;2*2-1-3;/h6-8H,5H2,1-4H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);6-9H,5H2,1-4H3,(H,29,30)(H,31,32,33)(H,34,35,36);6-11H,5H2,1-4H3,(H,29,30);;;1H4/p-4/b29-20+;28-20+;28-19+;;;
InChIKeyRCPXHHGPBWDVKL-SAHVVRQJSA-J
MW1827.35 g/mol
LogP15.95
Rot. Bonds14

About bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane

bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane (PubChem CID 176546408) has the molecular formula C79H63Cl6N3O27S4-4 and a molecular weight of 1827.35 g/mol. Its IUPAC name is bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane.

Molecular Properties

Compound Namebis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane
PubChem CID176546408
Molecular FormulaC79H63Cl6N3O27S4-4
Molecular Weight1827.35 g/mol
Exact Mass1823.07
IUPAC Namebis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane
SMILESC.CC/N=c1\c(C)cc2c(-c3c(Cl)cc(C(=O)O)c(Cl)c3C(=O)O)c3cc(C)c(C)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].CC/N=c1\c(C)cc2c(-c3c(Cl)ccc(Cl)c3C(=O)O)c3cc(C)c(C)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3c(Cl)ccc(Cl)c3C(=O)O)c-2cc1C.O=C=O.O=C=O
InChIInChI=1S/C26H21Cl2NO11S2.C25H21Cl2NO9S2.C25H21Cl2NO3.2CO2.CH4/c1-5-29-20-10(3)7-13-16(17-15(27)8-14(25(30)31)19(28)18(17)26(32)33)12-6-9(2)11(4)23(41(34,35)36)21(12)40-22(13)24(20)42(37,38)39;1-5-28-20-11(3)9-14-17(18-15(26)6-7-16(27)19(18)25(29)30)13-8-10(2)12(4)23(38(31,32)33)21(13)37-22(14)24(20)39(34,35)36;1-5-28-19-11-21-16(9-14(19)4)22(15-8-12(2)13(3)10-20(15)31-21)23-17(26)6-7-18(27)24(23)25(29)30;2*2-1-3;/h6-8H,5H2,1-4H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);6-9H,5H2,1-4H3,(H,29,30)(H,31,32,33)(H,34,35,36);6-11H,5H2,1-4H3,(H,29,30);;;1H4/p-4/b29-20+;28-20+;28-19+;;;
InChIKeyRCPXHHGPBWDVKL-SAHVVRQJSA-J
XLogP15.95
TPSA522.78 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.35
LogP ≤ 515.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane with MolForge

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Related Compounds

3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid
CID 89417728
2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid
CID 118074290
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate
CID 166571485
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
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
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid
CID 58460657
2-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfopropylamino)xanthen-9-yl]-3-sulfobenzoic acid
CID 59141748
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane?
The IUPAC name of bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane (CID 176546408) is bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane.
What is the SMILES notation for bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane?
The canonical SMILES for bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane is C.CC/N=c1\c(C)cc2c(-c3c(Cl)cc(C(=O)O)c(Cl)c3C(=O)O)c3cc(C)c(C)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].CC/N=c1\c(C)cc2c(-c3c(Cl)ccc(Cl)c3C(=O)O)c3cc(C)c(C)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3c(Cl)ccc(Cl)c3C(=O)O)c-2cc1C.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane?
The InChIKey is RCPXHHGPBWDVKL-SAHVVRQJSA-J. The full InChI is InChI=1S/C26H21Cl2NO11S2.C25H21Cl2NO9S2.C25H21Cl2NO3.2CO2.CH4/c1-5-29-20-10(3)7-13-16(17-15(27)8-14(25(30)31)19(28)18(17)26(32)33)12-6-9(2)11(4)23(41(34,35)36)21(12)40-22(13)24(20)42(37,38)39;1-5-28-20-11(3)9-14-17(18-15(26)6-7-16(27)19(18)25(29)30)13-8-10(2)12(4)23(38(31,32)33)21(13)37-22(14)24(20)39(34,35)36;1-5-28-19-11-21-16(9-14(19)4)22(15-8-12(2)13(3)10-20(15)31-21)23-17(26)6-7-18(27)24(23)25(29)30;2*2-1-3;/h6-8H,5H2,1-4H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);6-9H,5H2,1-4H3,(H,29,30)(H,31,32,33)(H,34,35,36);6-11H,5H2,1-4H3,(H,29,30);;;1H4/p-4/b29-20+;28-20+;28-19+;;;.
What are the key properties of bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane?
bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane has a molecular weight of 1827.35 g/mol, XLogP of 15.95, 14 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane is sourced from PubChem (CID 176546408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).