2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide

C44H38N2O14S5 — CID 158098914

IUPAC2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide
SMILESCCn1c(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])c5cccc3c45)=C2Sc2ccc(CC(=O)O)cc2)c2cccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c1c32.O=S(=O)=O
InChIInChI=1S/C44H38N2O11S4.O3S/c1-3-45-34(30-10-6-12-32-37(59(49,50)51)23-22-36(45)41(30)32)20-16-27-8-5-9-28(44(27)58-29-18-14-26(15-19-29)24-40(47)48)17-21-35-31-11-7-13-33-38(60(52,53)54)25-39(61(55,56)57)43(42(31)33)46(35)4-2;1-4(2)3/h6-7,10-23,25H,3-5,8-9,24H2,1-2H3,(H3-,47,48,49,50,51,52,53,54,55,56,57);
InChIKeyFPAANMWUEMVYOM-UHFFFAOYSA-N
MW979.12 g/mol
LogP6.37
Rot. Bonds12

About 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide

2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide (PubChem CID 158098914) has the molecular formula C44H38N2O14S5 and a molecular weight of 979.12 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide
PubChem CID158098914
Molecular FormulaC44H38N2O14S5
Molecular Weight979.12 g/mol
Exact Mass978.09
IUPAC Name2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide
SMILESCCn1c(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])c5cccc3c45)=C2Sc2ccc(CC(=O)O)cc2)c2cccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c1c32.O=S(=O)=O
InChIInChI=1S/C44H38N2O11S4.O3S/c1-3-45-34(30-10-6-12-32-37(59(49,50)51)23-22-36(45)41(30)32)20-16-27-8-5-9-28(44(27)58-29-18-14-26(15-19-29)24-40(47)48)17-21-35-31-11-7-13-33-38(60(52,53)54)25-39(61(55,56)57)43(42(31)33)46(35)4-2;1-4(2)3/h6-7,10-23,25H,3-5,8-9,24H2,1-2H3,(H3-,47,48,49,50,51,52,53,54,55,56,57);
InChIKeyFPAANMWUEMVYOM-UHFFFAOYSA-N
XLogP6.37
TPSA262.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.12
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)
CID 162046339
2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate
CID 174065135
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole
CID 126579359
8-[1-(ethylcarbamoyl)-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-8-oxooctanoic acid
CID 159286881
(2E)-2-[(2Z)-2-[2-(4-methylphenyl)sulfanyl-3-[(E)-2-(1-octylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-octylbenzo[cd]indole
CID 177419975
(2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole
CID 45115001
2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid
CID 157394965
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 177474543
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 44537542
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 46783906
2-[4-[(E)-2-[(3E)-2-(2-carboxyethylsulfanyl)-3-[(2Z)-2-[2-phenyl-6-(2-sulfophenyl)thiopyran-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-6-(2-sulfophenyl)thiopyrylium-2-yl]benzenesulfonate;sulfur trioxide
CID 160967990
1-butyl-2-[2-[3-[2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
CID 57370166

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide?
The IUPAC name of 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide (CID 158098914) is 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide?
The canonical SMILES for 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide is CCn1c(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])c5cccc3c45)=C2Sc2ccc(CC(=O)O)cc2)c2cccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c1c32.O=S(=O)=O.
What is the InChIKey of 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide?
The InChIKey is FPAANMWUEMVYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O11S4.O3S/c1-3-45-34(30-10-6-12-32-37(59(49,50)51)23-22-36(45)41(30)32)20-16-27-8-5-9-28(44(27)58-29-18-14-26(15-19-29)24-40(47)48)17-21-35-31-11-7-13-33-38(60(52,53)54)25-39(61(55,56)57)43(42(31)33)46(35)4-2;1-4(2)3/h6-7,10-23,25H,3-5,8-9,24H2,1-2H3,(H3-,47,48,49,50,51,52,53,54,55,56,57);.
What are the key properties of 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide?
2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide has a molecular weight of 979.12 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-[4-(carboxymethyl)phenyl]sulfanyl-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6-sulfonate;sulfur trioxide is sourced from PubChem (CID 158098914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).