6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid

C45H55F8N2O10S2+ — CID 11999145

IUPAC6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c21
InChIInChI=1S/C45H54F8N2O10S2/c1-42(20-10-4-8-18-38(56)57)36(54(22-12-14-24-66(60,61)62)34-28-30(46)26-32(40(34)42)44(48,49)50)16-6-3-7-17-37-43(2,21-11-5-9-19-39(58)59)41-33(45(51,52)53)27-31(47)29-35(41)55(37)23-13-15-25-67(63,64)65/h3,6-7,16-17,26-29H,4-5,8-15,18-25H2,1-2H3,(H3-,56,57,58,59,60,61,62,63,64,65)/p+1
InChIKeyVYBKDYRCLGUBSY-UHFFFAOYSA-O
MW1000.06 g/mol
LogP10.54
Rot. Bonds25

About 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid

6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid (PubChem CID 11999145) has the molecular formula C45H55F8N2O10S2+ and a molecular weight of 1000.06 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
PubChem CID11999145
Molecular FormulaC45H55F8N2O10S2+
Molecular Weight1000.06 g/mol
Exact Mass999.32
IUPAC Name6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c21
InChIInChI=1S/C45H54F8N2O10S2/c1-42(20-10-4-8-18-38(56)57)36(54(22-12-14-24-66(60,61)62)34-28-30(46)26-32(40(34)42)44(48,49)50)16-6-3-7-17-37-43(2,21-11-5-9-19-39(58)59)41-33(45(51,52)53)27-31(47)29-35(41)55(37)23-13-15-25-67(63,64)65/h3,6-7,16-17,26-29H,4-5,8-15,18-25H2,1-2H3,(H3-,56,57,58,59,60,61,62,63,64,65)/p+1
InChIKeyVYBKDYRCLGUBSY-UHFFFAOYSA-O
XLogP10.54
TPSA189.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.06
LogP ≤ 510.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid (CID 11999145) is 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c21.
What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The InChIKey is VYBKDYRCLGUBSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H54F8N2O10S2/c1-42(20-10-4-8-18-38(56)57)36(54(22-12-14-24-66(60,61)62)34-28-30(46)26-32(40(34)42)44(48,49)50)16-6-3-7-17-37-43(2,21-11-5-9-19-39(58)59)41-33(45(51,52)53)27-31(47)29-35(41)55(37)23-13-15-25-67(63,64)65/h3,6-7,16-17,26-29H,4-5,8-15,18-25H2,1-2H3,(H3-,56,57,58,59,60,61,62,63,64,65)/p+1.
What are the key properties of 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid has a molecular weight of 1000.06 g/mol, XLogP of 10.54, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E)-5-[3-(5-carboxypentyl)-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 11999145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).