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

C45H53F10N2O11S3+ — CID 11999146

IUPAC6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C45H52F10N2O11S3/c1-42(20-10-14-24-69(60,61)62)32(56(22-13-16-26-71(66,67)68)31-28-29(44(50,51)52)27-30(35(31)42)45(53,54)55)17-7-4-3-5-8-18-33-43(2,21-11-15-25-70(63,64)65)36-37(46)38(47)39(48)40(49)41(36)57(33)23-12-6-9-19-34(58)59/h3-5,7-8,17-18,27-28H,6,9-16,19-26H2,1-2H3,(H3-,58,59,60,61,62,63,64,65,66,67,68)/p+1
InChIKeyQDXNQESVMLGRJG-UHFFFAOYSA-O
MW1084.10 g/mol
LogP10.40
Rot. Bonds25

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

6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 11999146) has the molecular formula C45H53F10N2O11S3+ and a molecular weight of 1084.10 g/mol. Its IUPAC name is 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID11999146
Molecular FormulaC45H53F10N2O11S3+
Molecular Weight1084.10 g/mol
Exact Mass1083.26
IUPAC Name6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C45H52F10N2O11S3/c1-42(20-10-14-24-69(60,61)62)32(56(22-13-16-26-71(66,67)68)31-28-29(44(50,51)52)27-30(35(31)42)45(53,54)55)17-7-4-3-5-8-18-33-43(2,21-11-15-25-70(63,64)65)36-37(46)38(47)39(48)40(49)41(36)57(33)23-12-6-9-19-34(58)59/h3-5,7-8,17-18,27-28H,6,9-16,19-26H2,1-2H3,(H3-,58,59,60,61,62,63,64,65,66,67,68)/p+1
InChIKeyQDXNQESVMLGRJG-UHFFFAOYSA-O
XLogP10.40
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.10
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (CID 11999146) is 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3C2(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,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is QDXNQESVMLGRJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52F10N2O11S3/c1-42(20-10-14-24-69(60,61)62)32(56(22-13-16-26-71(66,67)68)31-28-29(44(50,51)52)27-30(35(31)42)45(53,54)55)17-7-4-3-5-8-18-33-43(2,21-11-15-25-70(63,64)65)36-37(46)38(47)39(48)40(49)41(36)57(33)23-12-6-9-19-34(58)59/h3-5,7-8,17-18,27-28H,6,9-16,19-26H2,1-2H3,(H3-,58,59,60,61,62,63,64,65,66,67,68)/p+1.
What are the key properties of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 1084.10 g/mol, XLogP of 10.40, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E,7E)-7-[3-methyl-1,3-bis(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 11999146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).