pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C41H53F4N2O8S2+ — CID 143619380

IUPACpentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCCCCCS(=O)(=O)O.COS(=O)(=O)CCCC[n+]1c(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)C)ccc2cc(C)ccc21
InChIInChI=1S/C36H40F4N2O5S.C5H12O3S/c1-24-16-19-27-25(23-24)17-18-26(41(27)20-11-12-22-48(45,46)47-4)13-7-5-8-14-28-36(2,3)30-31(37)32(38)33(39)34(40)35(30)42(28)21-10-6-9-15-29(43)44;1-2-3-4-5-9(6,7)8/h5,7-8,13-14,16-19,23H,6,9-12,15,20-22H2,1-4H3;2-5H2,1H3,(H,6,7,8)/p+1
InChIKeyCGOUERYLTDQHRV-UHFFFAOYSA-O
MW842.01 g/mol
LogP8.71
Rot. Bonds19

About pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid

pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 143619380) has the molecular formula C41H53F4N2O8S2+ and a molecular weight of 842.01 g/mol. Its IUPAC name is pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Namepentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID143619380
Molecular FormulaC41H53F4N2O8S2+
Molecular Weight842.01 g/mol
Exact Mass841.32
IUPAC Namepentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCCCCCS(=O)(=O)O.COS(=O)(=O)CCCC[n+]1c(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)C)ccc2cc(C)ccc21
InChIInChI=1S/C36H40F4N2O5S.C5H12O3S/c1-24-16-19-27-25(23-24)17-18-26(41(27)20-11-12-22-48(45,46)47-4)13-7-5-8-14-28-36(2,3)30-31(37)32(38)33(39)34(40)35(30)42(28)21-10-6-9-15-29(43)44;1-2-3-4-5-9(6,7)8/h5,7-8,13-14,16-19,23H,6,9-12,15,20-22H2,1-4H3;2-5H2,1H3,(H,6,7,8)/p+1
InChIKeyCGOUERYLTDQHRV-UHFFFAOYSA-O
XLogP8.71
TPSA142.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
CID 143619378
6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid
CID 24993403
4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 72528550
4-[2-[3-[1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-5-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 72528556
2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160870460
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 73173780
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998913
5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
CID 25121255
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122701
6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123417795

Frequently Asked Questions

What is the IUPAC name of pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 143619380) is pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid is CCCCCS(=O)(=O)O.COS(=O)(=O)CCCC[n+]1c(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)C)ccc2cc(C)ccc21.
What is the InChIKey of pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is CGOUERYLTDQHRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H40F4N2O5S.C5H12O3S/c1-24-16-19-27-25(23-24)17-18-26(41(27)20-11-12-22-48(45,46)47-4)13-7-5-8-14-28-36(2,3)30-31(37)32(38)33(39)34(40)35(30)42(28)21-10-6-9-15-29(43)44;1-2-3-4-5-9(6,7)8/h5,7-8,13-14,16-19,23H,6,9-12,15,20-22H2,1-4H3;2-5H2,1H3,(H,6,7,8)/p+1.
What are the key properties of pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 842.01 g/mol, XLogP of 8.71, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1-sulfonic acid;6-[(2E)-4,5,6,7-tetrafluoro-2-[(2E,4E)-5-[1-(4-methoxysulfonylbutyl)-6-methylquinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 143619380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).