6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

C42H52F7N2O13S4+ — CID 11998801

IUPAC6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)C(F)(F)F)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C42H51F7N2O13S4/c1-40(20-8-12-24-65(54,55)56)29-27-28(68(63,64)42(47,48)49)18-19-30(29)50(22-11-14-26-67(60,61)62)31(40)15-5-3-6-16-32-41(2,21-9-13-25-66(57,58)59)34-35(43)36(44)37(45)38(46)39(34)51(32)23-10-4-7-17-33(52)53/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyWVKKVZSBUVAQCM-UHFFFAOYSA-O
MW1054.13 g/mol
LogP8.10
Rot. Bonds25

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

6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 11998801) has the molecular formula C42H52F7N2O13S4+ and a molecular weight of 1054.13 g/mol. Its IUPAC name is 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID11998801
Molecular FormulaC42H52F7N2O13S4+
Molecular Weight1054.13 g/mol
Exact Mass1053.22
IUPAC Name6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)C(F)(F)F)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C42H51F7N2O13S4/c1-40(20-8-12-24-65(54,55)56)29-27-28(68(63,64)42(47,48)49)18-19-30(29)50(22-11-14-26-67(60,61)62)31(40)15-5-3-6-16-32-41(2,21-9-13-25-66(57,58)59)34-35(43)36(44)37(45)38(46)39(34)51(32)23-10-4-7-17-33(52)53/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyWVKKVZSBUVAQCM-UHFFFAOYSA-O
XLogP8.10
TPSA240.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.13
LogP ≤ 58.10
H-Bond Donors ≤ 54
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'}

Analyze 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (CID 11998801) is 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)C(F)(F)F)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is WVKKVZSBUVAQCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H51F7N2O13S4/c1-40(20-8-12-24-65(54,55)56)29-27-28(68(63,64)42(47,48)49)18-19-30(29)50(22-11-14-26-67(60,61)62)31(40)15-5-3-6-16-32-41(2,21-9-13-25-66(57,58)59)34-35(43)36(44)37(45)38(46)39(34)51(32)23-10-4-7-17-33(52)53/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1.
What are the key properties of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 1054.13 g/mol, XLogP of 8.10, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 11998801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).