3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid

C42H40ClN2O6S2+ — CID 72519986

IUPAC3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid
SMILESCCCN1C(=CC=C2CCCC(C=Cc3ccc4c5cccc(S(=O)(=O)O)c5ccc4[n+]3CCC)=C2Cl)C=Cc2c1ccc1c(SOOO)cccc21
InChIInChI=1S/C42H39ClN2O6S2/c1-3-26-44-30(18-20-34-32-10-6-12-40(52-51-50-46)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(47,48)49)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)/p+1
InChIKeyHXBFUTJPOLXPHX-UHFFFAOYSA-O
MW768.38 g/mol
LogP10.96
Rot. Bonds11

About 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid

3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid (PubChem CID 72519986) 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-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid
PubChem CID72519986
Molecular FormulaC42H40ClN2O6S2+
Molecular Weight768.38 g/mol
Exact Mass767.20
IUPAC Name3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid
SMILESCCCN1C(=CC=C2CCCC(C=Cc3ccc4c5cccc(S(=O)(=O)O)c5ccc4[n+]3CCC)=C2Cl)C=Cc2c1ccc1c(SOOO)cccc21
InChIInChI=1S/C42H39ClN2O6S2/c1-3-26-44-30(18-20-34-32-10-6-12-40(52-51-50-46)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(47,48)49)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)/p+1
InChIKeyHXBFUTJPOLXPHX-UHFFFAOYSA-O
XLogP10.96
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.38
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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'}

Analyze 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid?
The IUPAC name of 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid (CID 72519986) is 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid.
What is the SMILES notation for 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid?
The canonical SMILES for 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid is CCCN1C(=CC=C2CCCC(C=Cc3ccc4c5cccc(S(=O)(=O)O)c5ccc4[n+]3CCC)=C2Cl)C=Cc2c1ccc1c(SOOO)cccc21.
What is the InChIKey of 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid?
The InChIKey is HXBFUTJPOLXPHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H39ClN2O6S2/c1-3-26-44-30(18-20-34-32-10-6-12-40(52-51-50-46)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(47,48)49)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)/p+1.
What are the key properties of 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid?
3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid has a molecular weight of 768.38 g/mol, XLogP of 10.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid is sourced from PubChem (CID 72519986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).