6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid

C41H53F4N2O14S4+ — CID 73173779

IUPAC6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C41H52F4N2O14S4/c1-40(20-8-12-24-62(50,51)52)29-27-28(65(59,60)61)18-19-30(29)46(22-10-4-7-17-33(48)49)31(40)15-5-3-6-16-32-41(2,21-9-13-25-63(53,54)55)34-35(42)36(43)37(44)38(45)39(34)47(32)23-11-14-26-64(56,57)58/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyPVAMCFZFYHCKBF-UHFFFAOYSA-O
MW1002.13 g/mol
LogP7.05
Rot. Bonds25

About 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid

6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid (PubChem CID 73173779) has the molecular formula C41H53F4N2O14S4+ and a molecular weight of 1002.13 g/mol. Its IUPAC name is 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid
PubChem CID73173779
Molecular FormulaC41H53F4N2O14S4+
Molecular Weight1002.13 g/mol
Exact Mass1001.23
IUPAC Name6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C41H52F4N2O14S4/c1-40(20-8-12-24-62(50,51)52)29-27-28(65(59,60)61)18-19-30(29)46(22-10-4-7-17-33(48)49)31(40)15-5-3-6-16-32-41(2,21-9-13-25-63(53,54)55)34-35(42)36(43)37(44)38(45)39(34)47(32)23-11-14-26-64(56,57)58/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyPVAMCFZFYHCKBF-UHFFFAOYSA-O
XLogP7.05
TPSA261.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.13
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

Tetrasulfocyanine(3-)
CID 44629461
3H-Indolium, 2-(7-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-2H-indol-2-ylidene)-4-methyl-1,3,5-heptatrien-1-yl)-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-, inner salt
CID 44147472
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
CID 155568092
1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
Cy5 NHS Ester
CID 126969923
2-{(1e,3z,5e,7e)-7-[3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-1,3-Dihydro-2h-Indol-2-Ylidene]-4-Methylhepta-1,3,5-Trien-1-Yl}-3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-3h-Indolium
CID 10123544
(2Z)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 49867718
Tetrasulfocyanine acid
CID 136234288
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
3h-indolium, 2-(7-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2h-indol-2-ylidene)-1,3,5-heptatrienyl)-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-, hydroxide, inner salt, tripotassium salt
CID 169438962

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid?
The IUPAC name of 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid (CID 73173779) is 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid?
The InChIKey is PVAMCFZFYHCKBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H52F4N2O14S4/c1-40(20-8-12-24-62(50,51)52)29-27-28(65(59,60)61)18-19-30(29)46(22-10-4-7-17-33(48)49)31(40)15-5-3-6-16-32-41(2,21-9-13-25-63(53,54)55)34-35(42)36(43)37(44)38(45)39(34)47(32)23-11-14-26-64(56,57)58/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.
What are the key properties of 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid?
6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid has a molecular weight of 1002.13 g/mol, XLogP of 7.05, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-sulfo-3-(4-sulfobutyl)-2-[5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]hexanoic acid is sourced from PubChem (CID 73173779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).