2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

C45H52N2O7S3 — CID 159184599

IUPAC2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
SMILESCCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3ccc(S(=O)(=O)CCC)cc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C45H52N2O7S3/c1-5-9-31-46(39-23-27-41(28-24-39)55(48,49)33-7-3)37-19-15-35(16-20-37)45(43-13-11-12-14-44(43)57(52,53)54)36-17-21-38(22-18-36)47(32-10-6-2)40-25-29-42(30-26-40)56(50,51)34-8-4/h11-30H,5-10,31-34H2,1-4H3
InChIKeyKNIBHFPOULRIHA-UHFFFAOYSA-N
MW829.12 g/mol
LogP9.41
Rot. Bonds18

About 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (PubChem CID 159184599) has the molecular formula C45H52N2O7S3 and a molecular weight of 829.12 g/mol. Its IUPAC name is 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
PubChem CID159184599
Molecular FormulaC45H52N2O7S3
Molecular Weight829.12 g/mol
Exact Mass828.29
IUPAC Name2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
SMILESCCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3ccc(S(=O)(=O)CCC)cc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C45H52N2O7S3/c1-5-9-31-46(39-23-27-41(28-24-39)55(48,49)33-7-3)37-19-15-35(16-20-37)45(43-13-11-12-14-44(43)57(52,53)54)36-17-21-38(22-18-36)47(32-10-6-2)40-25-29-42(30-26-40)56(50,51)34-8-4/h11-30H,5-10,31-34H2,1-4H3
InChIKeyKNIBHFPOULRIHA-UHFFFAOYSA-N
XLogP9.41
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.12
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?
The IUPAC name of 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (CID 159184599) is 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?
The canonical SMILES for 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3ccc(S(=O)(=O)CCC)cc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)CCC)cc1.
What is the InChIKey of 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?
The InChIKey is KNIBHFPOULRIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N2O7S3/c1-5-9-31-46(39-23-27-41(28-24-39)55(48,49)33-7-3)37-19-15-35(16-20-37)45(43-13-11-12-14-44(43)57(52,53)54)36-17-21-38(22-18-36)47(32-10-6-2)40-25-29-42(30-26-40)56(50,51)34-8-4/h11-30H,5-10,31-34H2,1-4H3.
What are the key properties of 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?
2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate has a molecular weight of 829.12 g/mol, XLogP of 9.41, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is sourced from PubChem (CID 159184599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).