3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide

C39H53N3O13S3 — CID 161391365

IUPAC3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide
SMILESC.CCCC(=O)c1cccc2c1C(C)(C)C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(C(=O)NCCCC(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-].O=S(=O)=O
InChIInChI=1S/C38H49N3O10S2.CH4.O3S/c1-6-12-31(42)27-13-7-14-30-35(27)38(4,5)33(41(30)22-11-24-53(49,50)51)16-8-15-32-37(2,3)28-25-26(36(45)39-20-9-17-34(43)44)18-19-29(28)40(32)21-10-23-52(46,47)48;;1-4(2)3/h7-8,13-16,18-19,25H,6,9-12,17,20-24H2,1-5H3,(H3-,39,43,44,45,46,47,48,49,50,51);1H4;
InChIKeyNBJZYBWOFPWMHX-UHFFFAOYSA-N
MW868.06 g/mol
LogP4.72
Rot. Bonds18

About 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide

3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide (PubChem CID 161391365) has the molecular formula C39H53N3O13S3 and a molecular weight of 868.06 g/mol. Its IUPAC name is 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide.

Molecular Properties

Compound Name3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide
PubChem CID161391365
Molecular FormulaC39H53N3O13S3
Molecular Weight868.06 g/mol
Exact Mass867.27
IUPAC Name3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide
SMILESC.CCCC(=O)c1cccc2c1C(C)(C)C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(C(=O)NCCCC(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-].O=S(=O)=O
InChIInChI=1S/C38H49N3O10S2.CH4.O3S/c1-6-12-31(42)27-13-7-14-30-35(27)38(4,5)33(41(30)22-11-24-53(49,50)51)16-8-15-32-37(2,3)28-25-26(36(45)39-20-9-17-34(43)44)18-19-29(28)40(32)21-10-23-52(46,47)48;;1-4(2)3/h7-8,13-16,18-19,25H,6,9-12,17,20-24H2,1-5H3,(H3-,39,43,44,45,46,47,48,49,50,51);1H4;
InChIKeyNBJZYBWOFPWMHX-UHFFFAOYSA-N
XLogP4.72
TPSA252.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.06
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid
CID 129315233
3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)
CID 160681117
sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate
CID 159116142
3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
CID 147114095
sodium 4-[(2E)-5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 157135400
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2-oxopropylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
CID 21364958
sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate
CID 161277742
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303807
(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
CID 176555543

Frequently Asked Questions

What is the IUPAC name of 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide?
The IUPAC name of 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide (CID 161391365) is 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide.
What is the SMILES notation for 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide?
The canonical SMILES for 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide is C.CCCC(=O)c1cccc2c1C(C)(C)C(/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(C(=O)NCCCC(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-].O=S(=O)=O.
What is the InChIKey of 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide?
The InChIKey is NBJZYBWOFPWMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O10S2.CH4.O3S/c1-6-12-31(42)27-13-7-14-30-35(27)38(4,5)33(41(30)22-11-24-53(49,50)51)16-8-15-32-37(2,3)28-25-26(36(45)39-20-9-17-34(43)44)18-19-29(28)40(32)21-10-23-52(46,47)48;;1-4(2)3/h7-8,13-16,18-19,25H,6,9-12,17,20-24H2,1-5H3,(H3-,39,43,44,45,46,47,48,49,50,51);1H4;.
What are the key properties of 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide?
3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide has a molecular weight of 868.06 g/mol, XLogP of 4.72, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide is sourced from PubChem (CID 161391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).