5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid

C47H54F3N2O5S+ — CID 158701151

IUPAC5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid
SMILESCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2c2c(F)cc(F)cc2F)C(C)(CCCCC(=O)O)c2ccccc21
InChIInChI=1S/C47H53F3N2O5S/c1-6-8-27-52-39-17-10-9-16-35(39)47(5,25-12-11-18-43(53)54)42(52)24-20-32-15-13-14-31(44(32)45-37(49)28-33(48)29-38(45)50)19-23-41-46(3,4)36-30-34(58(55,56)57)21-22-40(36)51(41)26-7-2/h9-10,16-17,19-24,28-30H,6-8,11-15,18,25-27H2,1-5H3,(H-,53,54,55,56,57)/p+1
InChIKeyIJNLEVQHVDGDPZ-UHFFFAOYSA-O
MW816.02 g/mol
LogP11.36
Rot. Bonds15

About 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid

5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid (PubChem CID 158701151) has the molecular formula C47H54F3N2O5S+ and a molecular weight of 816.02 g/mol. Its IUPAC name is 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid
PubChem CID158701151
Molecular FormulaC47H54F3N2O5S+
Molecular Weight816.02 g/mol
Exact Mass815.37
IUPAC Name5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid
SMILESCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2c2c(F)cc(F)cc2F)C(C)(CCCCC(=O)O)c2ccccc21
InChIInChI=1S/C47H53F3N2O5S/c1-6-8-27-52-39-17-10-9-16-35(39)47(5,25-12-11-18-43(53)54)42(52)24-20-32-15-13-14-31(44(32)45-37(49)28-33(48)29-38(45)50)19-23-41-46(3,4)36-30-34(58(55,56)57)21-22-40(36)51(41)26-7-2/h9-10,16-17,19-24,28-30H,6-8,11-15,18,25-27H2,1-5H3,(H-,53,54,55,56,57)/p+1
InChIKeyIJNLEVQHVDGDPZ-UHFFFAOYSA-O
XLogP11.36
TPSA97.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid?
The IUPAC name of 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid (CID 158701151) is 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid?
The canonical SMILES for 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid is CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2c2c(F)cc(F)cc2F)C(C)(CCCCC(=O)O)c2ccccc21.
What is the InChIKey of 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid?
The InChIKey is IJNLEVQHVDGDPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H53F3N2O5S/c1-6-8-27-52-39-17-10-9-16-35(39)47(5,25-12-11-18-43(53)54)42(52)24-20-32-15-13-14-31(44(32)45-37(49)28-33(48)29-38(45)50)19-23-41-46(3,4)36-30-34(58(55,56)57)21-22-40(36)51(41)26-7-2/h9-10,16-17,19-24,28-30H,6-8,11-15,18,25-27H2,1-5H3,(H-,53,54,55,56,57)/p+1.
What are the key properties of 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid?
5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid has a molecular weight of 816.02 g/mol, XLogP of 11.36, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butyl-2-[2-[3-[2-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(2,4,6-trifluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-3-yl]pentanoic acid is sourced from PubChem (CID 158701151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).