(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C37H36ClN2O8S3+ — CID 58892737

IUPAC(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)Cl)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C37H35ClN2O8S3/c1-3-39(25-27-9-7-11-33(23-27)49(38,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H-,43,44,45,46,47,48)/p+1
InChIKeyWWQJUJYEKMIHMI-UHFFFAOYSA-O
MW768.36 g/mol
LogP6.74
Rot. Bonds12

About (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 58892737) has the molecular formula C37H36ClN2O8S3+ and a molecular weight of 768.36 g/mol. Its IUPAC name is (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID58892737
Molecular FormulaC37H36ClN2O8S3+
Molecular Weight768.36 g/mol
Exact Mass767.13
IUPAC Name(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)Cl)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C37H35ClN2O8S3/c1-3-39(25-27-9-7-11-33(23-27)49(38,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H-,43,44,45,46,47,48)/p+1
InChIKeyWWQJUJYEKMIHMI-UHFFFAOYSA-O
XLogP6.74
TPSA149.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.36
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 58892737) is (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)Cl)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is WWQJUJYEKMIHMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H35ClN2O8S3/c1-3-39(25-27-9-7-11-33(23-27)49(38,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H-,43,44,45,46,47,48)/p+1.
What are the key properties of (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 768.36 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 58892737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).