3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

C48H50Cl6N8O6S2+2 — CID 20748250

IUPAC3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
SMILESCN1/C(=C/C=C/c2n(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3[n+]2C)N(CCCCn2c(/C=C/C=C3\N(C)c4cc(Cl)c(Cl)cc4N3CCCS(=O)(=O)O)[n+](C)c3ccccc32)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C48H48Cl6N8O6S2/c1-55-37-13-5-6-14-38(37)59(45(55)15-9-17-47-57(3)40-26-32(50)35(53)29-43(40)61(47)21-11-23-69(63,64)65)19-7-8-20-60-42-28-34(52)31(49)25-39(42)56(2)46(60)16-10-18-48-58(4)41-27-33(51)36(54)30-44(41)62(48)22-12-24-70(66,67)68/h5-6,9-10,13-18,25-30H,7-8,11-12,19-24H2,1-4H3/p+2
InChIKeySQTUKFHDZKLKLW-UHFFFAOYSA-P
MW1111.83 g/mol
LogP10.82
Rot. Bonds17

About 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20748250) has the molecular formula C48H50Cl6N8O6S2+2 and a molecular weight of 1111.83 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
PubChem CID20748250
Molecular FormulaC48H50Cl6N8O6S2+2
Molecular Weight1111.83 g/mol
Exact Mass1108.14
IUPAC Name3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
SMILESCN1/C(=C/C=C/c2n(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3[n+]2C)N(CCCCn2c(/C=C/C=C3\N(C)c4cc(Cl)c(Cl)cc4N3CCCS(=O)(=O)O)[n+](C)c3ccccc32)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C48H48Cl6N8O6S2/c1-55-37-13-5-6-14-38(37)59(45(55)15-9-17-47-57(3)40-26-32(50)35(53)29-43(40)61(47)21-11-23-69(63,64)65)19-7-8-20-60-42-28-34(52)31(49)25-39(42)56(2)46(60)16-10-18-48-58(4)41-27-33(51)36(54)30-44(41)62(48)22-12-24-70(66,67)68/h5-6,9-10,13-18,25-30H,7-8,11-12,19-24H2,1-4H3/p+2
InChIKeySQTUKFHDZKLKLW-UHFFFAOYSA-P
XLogP10.82
TPSA139.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.83
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-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-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (CID 20748250) is 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is CN1/C(=C/C=C/c2n(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3[n+]2C)N(CCCCn2c(/C=C/C=C3\N(C)c4cc(Cl)c(Cl)cc4N3CCCS(=O)(=O)O)[n+](C)c3ccccc32)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is SQTUKFHDZKLKLW-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H48Cl6N8O6S2/c1-55-37-13-5-6-14-38(37)59(45(55)15-9-17-47-57(3)40-26-32(50)35(53)29-43(40)61(47)21-11-23-69(63,64)65)19-7-8-20-60-42-28-34(52)31(49)25-39(42)56(2)46(60)16-10-18-48-58(4)41-27-33(51)36(54)30-44(41)62(48)22-12-24-70(66,67)68/h5-6,9-10,13-18,25-30H,7-8,11-12,19-24H2,1-4H3/p+2.
What are the key properties of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 1111.83 g/mol, XLogP of 10.82, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-[4-[2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20748250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).