3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid

C42H40ClN2O6S2+ — CID 72594002

IUPAC3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid
SMILESCCCN1C(=CC=C2CCCC(C=Cc3ccc4c5cccc(S(=O)(=O)O)c5ccc4[n+]3CCC)=C2Cl)C=Cc2c1ccc1c(S(=O)(=O)O)cccc21
InChIInChI=1S/C42H39ClN2O6S2/c1-3-26-44-30(18-20-34-32-10-6-12-40(52(46,47)48)36(32)22-24-38(34)44)16-14-28-8-5-9-29(42(28)43)15-17-31-19-21-35-33-11-7-13-41(53(49,50)51)37(33)23-25-39(35)45(31)27-4-2/h6-7,10-25H,3-5,8-9,26-27H2,1-2H3,(H-,46,47,48,49,50,51)/p+1
InChIKeyJPZZIGFCPVYMOC-UHFFFAOYSA-O
MW768.38 g/mol
LogP9.78
Rot. Bonds9

About 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid

3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid (PubChem CID 72594002) has the molecular formula C42H40ClN2O6S2+ and a molecular weight of 768.38 g/mol. Its IUPAC name is 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid
PubChem CID72594002
Molecular FormulaC42H40ClN2O6S2+
Molecular Weight768.38 g/mol
Exact Mass767.20
IUPAC Name3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid
SMILESCCCN1C(=CC=C2CCCC(C=Cc3ccc4c5cccc(S(=O)(=O)O)c5ccc4[n+]3CCC)=C2Cl)C=Cc2c1ccc1c(S(=O)(=O)O)cccc21
InChIInChI=1S/C42H39ClN2O6S2/c1-3-26-44-30(18-20-34-32-10-6-12-40(52(46,47)48)36(32)22-24-38(34)44)16-14-28-8-5-9-29(42(28)43)15-17-31-19-21-35-33-11-7-13-41(53(49,50)51)37(33)23-25-39(35)45(31)27-4-2/h6-7,10-25H,3-5,8-9,26-27H2,1-2H3,(H-,46,47,48,49,50,51)/p+1
InChIKeyJPZZIGFCPVYMOC-UHFFFAOYSA-O
XLogP9.78
TPSA115.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.38
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid?
The IUPAC name of 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid (CID 72594002) is 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid.
What is the SMILES notation for 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid?
The canonical SMILES for 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid is CCCN1C(=CC=C2CCCC(C=Cc3ccc4c5cccc(S(=O)(=O)O)c5ccc4[n+]3CCC)=C2Cl)C=Cc2c1ccc1c(S(=O)(=O)O)cccc21.
What is the InChIKey of 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid?
The InChIKey is JPZZIGFCPVYMOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H39ClN2O6S2/c1-3-26-44-30(18-20-34-32-10-6-12-40(52(46,47)48)36(32)22-24-38(34)44)16-14-28-8-5-9-29(42(28)43)15-17-31-19-21-35-33-11-7-13-41(53(49,50)51)37(33)23-25-39(35)45(31)27-4-2/h6-7,10-25H,3-5,8-9,26-27H2,1-2H3,(H-,46,47,48,49,50,51)/p+1.
What are the key properties of 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid?
3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid has a molecular weight of 768.38 g/mol, XLogP of 9.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid is sourced from PubChem (CID 72594002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).