2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium

C41H53N5O2S2+2 — CID 162167999

IUPAC2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium
SMILESCCCN(CC[N+](C)(C)C)c1cc(C=C2Sc3cc(S(C=CO)(C=CO)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C41H51N5O2S2/c1-6-21-43(24-25-46(3,4)5)40-30-33(36-17-11-12-18-37(36)45(40)34-15-9-7-10-16-34)31-41-42(2)38-20-19-35(32-39(38)49-41)50(28-26-47,29-27-48)44-22-13-8-14-23-44/h7,9-12,15-20,26-32H,6,8,13-14,21-25H2,1-5H3/p+2
InChIKeyZNJZHIVDMNVCJY-UHFFFAOYSA-P
MW712.04 g/mol
LogP9.20
Rot. Bonds12

About 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium

2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium (PubChem CID 162167999) has the molecular formula C41H53N5O2S2+2 and a molecular weight of 712.04 g/mol. Its IUPAC name is 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium
PubChem CID162167999
Molecular FormulaC41H53N5O2S2+2
Molecular Weight712.04 g/mol
Exact Mass711.36
IUPAC Name2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium
SMILESCCCN(CC[N+](C)(C)C)c1cc(C=C2Sc3cc(S(C=CO)(C=CO)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C41H51N5O2S2/c1-6-21-43(24-25-46(3,4)5)40-30-33(36-17-11-12-18-37(36)45(40)34-15-9-7-10-16-34)31-41-42(2)38-20-19-35(32-39(38)49-41)50(28-26-47,29-27-48)44-22-13-8-14-23-44/h7,9-12,15-20,26-32H,6,8,13-14,21-25H2,1-5H3/p+2
InChIKeyZNJZHIVDMNVCJY-UHFFFAOYSA-P
XLogP9.20
TPSA54.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.04
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium (CID 162167999) is 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium is CCCN(CC[N+](C)(C)C)c1cc(C=C2Sc3cc(S(C=CO)(C=CO)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium?
The InChIKey is ZNJZHIVDMNVCJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H51N5O2S2/c1-6-21-43(24-25-46(3,4)5)40-30-33(36-17-11-12-18-37(36)45(40)34-15-9-7-10-16-34)31-41-42(2)38-20-19-35(32-39(38)49-41)50(28-26-47,29-27-48)44-22-13-8-14-23-44/h7,9-12,15-20,26-32H,6,8,13-14,21-25H2,1-5H3/p+2.
What are the key properties of 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium?
2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium has a molecular weight of 712.04 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[bis(2-hydroxyethenyl)-piperidin-1-yl-λ4-sulfanyl]-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl-trimethylazanium is sourced from PubChem (CID 162167999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).