2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide

C40H64N3O2S2+ — CID 71607545

IUPAC2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2sc3cc(S(=O)(=O)N(CCCCCC)CCCCCC)ccc3[n+]2C)cc1
InChIInChI=1S/C40H64N3O2S2/c1-6-10-14-18-30-42(31-19-15-11-7-2)36-25-22-35(23-26-36)24-29-40-41(5)38-28-27-37(34-39(38)46-40)47(44,45)43(32-20-16-12-8-3)33-21-17-13-9-4/h22-29,34H,6-21,30-33H2,1-5H3/q+1
InChIKeyWZWNSSIKNBREIT-UHFFFAOYSA-N
MW683.11 g/mol
LogP11.01
Rot. Bonds25

About 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide

2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide (PubChem CID 71607545) has the molecular formula C40H64N3O2S2+ and a molecular weight of 683.11 g/mol. Its IUPAC name is 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide.

Molecular Properties

Compound Name2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide
PubChem CID71607545
Molecular FormulaC40H64N3O2S2+
Molecular Weight683.11 g/mol
Exact Mass682.44
IUPAC Name2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2sc3cc(S(=O)(=O)N(CCCCCC)CCCCCC)ccc3[n+]2C)cc1
InChIInChI=1S/C40H64N3O2S2/c1-6-10-14-18-30-42(31-19-15-11-7-2)36-25-22-35(23-26-36)24-29-40-41(5)38-28-27-37(34-39(38)46-40)47(44,45)43(32-20-16-12-8-3)33-21-17-13-9-4/h22-29,34H,6-21,30-33H2,1-5H3/q+1
InChIKeyWZWNSSIKNBREIT-UHFFFAOYSA-N
XLogP11.01
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide?
The IUPAC name of 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide (CID 71607545) is 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide.
What is the SMILES notation for 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide?
The canonical SMILES for 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide is CCCCCCN(CCCCCC)c1ccc(/C=C/c2sc3cc(S(=O)(=O)N(CCCCCC)CCCCCC)ccc3[n+]2C)cc1.
What is the InChIKey of 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide?
The InChIKey is WZWNSSIKNBREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N3O2S2/c1-6-10-14-18-30-42(31-19-15-11-7-2)36-25-22-35(23-26-36)24-29-40-41(5)38-28-27-37(34-39(38)46-40)47(44,45)43(32-20-16-12-8-3)33-21-17-13-9-4/h22-29,34H,6-21,30-33H2,1-5H3/q+1.
What are the key properties of 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide?
2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide has a molecular weight of 683.11 g/mol, XLogP of 11.01, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-N,N-dihexyl-3-methyl-1,3-benzothiazol-3-ium-6-sulfonamide is sourced from PubChem (CID 71607545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).