2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate

C27H32N5O4S3+ — CID 11262485

IUPAC5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCCC1=CC(=CC(=[N+]1C2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N)CCCC)C4=CC=CC=C4
InChIInChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1
InChIKeyGPRWAZNAHSCQBJ-UHFFFAOYSA-N
MW586.80 g/mol
LogP5.90
Rot. Bonds12

About 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate

2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate (PubChem CID 11262485) has the molecular formula C27H32N5O4S3+ and a molecular weight of 586.80 g/mol. Its IUPAC name is 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate
PubChem CID11262485
Molecular FormulaC27H32N5O4S3+
Molecular Weight586.80 g/mol
Exact Mass586.16
IUPAC Name5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCCC1=CC(=CC(=[N+]1C2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N)CCCC)C4=CC=CC=C4
InChIInChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1
InChIKeyGPRWAZNAHSCQBJ-UHFFFAOYSA-N
XLogP5.90
TPSA181.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity939

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate?
The IUPAC name of 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate (CID 11262485) is 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate?
The canonical SMILES for 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate is CCCCC1=CC(=CC(=[N+]1C2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N)CCCC)C4=CC=CC=C4.
What is the InChIKey of 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate?
The InChIKey is GPRWAZNAHSCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1.
What are the key properties of 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate?
2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate has a molecular weight of 586.80 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-Dibutyl-4-phenyl-1-{4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}-1$l^{5}-pyridin-1-ylium perchlorate is sourced from PubChem (CID 11262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).