2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid

C87H105N2O6S3+ — CID 102442612

IUPAC2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(-c4ccc5c[n+](CC(=O)O)ccc5c4)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N(c2ccc(-c3ccc(OCCCC)cc3OCCCC)cc2)c2ccc(-c3ccc(OCCCC)cc3OCCCC)cc2)cc1
InChIInChI=1S/C87H104N2O6S3/c1-8-15-22-25-28-68-57-82(87-70(30-27-24-17-10-3)58-83(98-87)86-69(29-26-23-16-9-2)56-81(96-86)67-31-32-71-61-88(62-84(90)91)50-49-66(71)55-67)97-85(68)65-37-43-74(44-38-65)89(72-39-33-63(34-40-72)77-47-45-75(92-51-18-11-4)59-79(77)94-53-20-13-6)73-41-35-64(36-42-73)78-48-46-76(93-52-19-12-5)60-80(78)95-54-21-14-7/h31-50,55-61H,8-30,51-54,62H2,1-7H3/p+1
InChIKeyGIVDCMSEUSHSRE-UHFFFAOYSA-O
MW1371.01 g/mol
LogP25.95
Rot. Bonds42

About 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid

2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid (PubChem CID 102442612) has the molecular formula C87H105N2O6S3+ and a molecular weight of 1371.01 g/mol. Its IUPAC name is 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid
PubChem CID102442612
Molecular FormulaC87H105N2O6S3+
Molecular Weight1371.01 g/mol
Exact Mass1369.71
IUPAC Name2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(-c4ccc5c[n+](CC(=O)O)ccc5c4)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N(c2ccc(-c3ccc(OCCCC)cc3OCCCC)cc2)c2ccc(-c3ccc(OCCCC)cc3OCCCC)cc2)cc1
InChIInChI=1S/C87H104N2O6S3/c1-8-15-22-25-28-68-57-82(87-70(30-27-24-17-10-3)58-83(98-87)86-69(29-26-23-16-9-2)56-81(96-86)67-31-32-71-61-88(62-84(90)91)50-49-66(71)55-67)97-85(68)65-37-43-74(44-38-65)89(72-39-33-63(34-40-72)77-47-45-75(92-51-18-11-4)59-79(77)94-53-20-13-6)73-41-35-64(36-42-73)78-48-46-76(93-52-19-12-5)60-80(78)95-54-21-14-7/h31-50,55-61H,8-30,51-54,62H2,1-7H3/p+1
InChIKeyGIVDCMSEUSHSRE-UHFFFAOYSA-O
XLogP25.95
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001371.01
LogP ≤ 525.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid?
The IUPAC name of 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid (CID 102442612) is 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid?
The canonical SMILES for 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid is CCCCCCc1cc(-c2sc(-c3sc(-c4ccc5c[n+](CC(=O)O)ccc5c4)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N(c2ccc(-c3ccc(OCCCC)cc3OCCCC)cc2)c2ccc(-c3ccc(OCCCC)cc3OCCCC)cc2)cc1.
What is the InChIKey of 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid?
The InChIKey is GIVDCMSEUSHSRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C87H104N2O6S3/c1-8-15-22-25-28-68-57-82(87-70(30-27-24-17-10-3)58-83(98-87)86-69(29-26-23-16-9-2)56-81(96-86)67-31-32-71-61-88(62-84(90)91)50-49-66(71)55-67)97-85(68)65-37-43-74(44-38-65)89(72-39-33-63(34-40-72)77-47-45-75(92-51-18-11-4)59-79(77)94-53-20-13-6)73-41-35-64(36-42-73)78-48-46-76(93-52-19-12-5)60-80(78)95-54-21-14-7/h31-50,55-61H,8-30,51-54,62H2,1-7H3/p+1.
What are the key properties of 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid?
2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid has a molecular weight of 1371.01 g/mol, XLogP of 25.95, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-[5-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]isoquinolin-2-ium-2-yl]acetic acid is sourced from PubChem (CID 102442612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).