trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium

C31H35N3OS+2 — CID 58675711

IUPACtrimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium
SMILESCc1cc(C=C2Sc3ccccc3N2C)c2ccc(OCCC[N+](C)(C)C)cc2[n+]1-c1ccccc1
InChIInChI=1S/C31H35N3OS/c1-23-20-24(21-31-32(2)28-14-9-10-15-30(28)36-31)27-17-16-26(35-19-11-18-34(3,4)5)22-29(27)33(23)25-12-7-6-8-13-25/h6-10,12-17,20-22H,11,18-19H2,1-5H3/q+2
InChIKeyVLXBASCLAMLJLU-UHFFFAOYSA-N
MW497.71 g/mol
LogP6.44
Rot. Bonds7

About trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium

trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium (PubChem CID 58675711) has the molecular formula C31H35N3OS+2 and a molecular weight of 497.71 g/mol. Its IUPAC name is trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium
PubChem CID58675711
Molecular FormulaC31H35N3OS+2
Molecular Weight497.71 g/mol
Exact Mass497.25
IUPAC Nametrimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium
SMILESCc1cc(C=C2Sc3ccccc3N2C)c2ccc(OCCC[N+](C)(C)C)cc2[n+]1-c1ccccc1
InChIInChI=1S/C31H35N3OS/c1-23-20-24(21-31-32(2)28-14-9-10-15-30(28)36-31)27-17-16-26(35-19-11-18-34(3,4)5)22-29(27)33(23)25-12-7-6-8-13-25/h6-10,12-17,20-22H,11,18-19H2,1-5H3/q+2
InChIKeyVLXBASCLAMLJLU-UHFFFAOYSA-N
XLogP6.44
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium?
The IUPAC name of trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium (CID 58675711) is trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium.
What is the SMILES notation for trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium?
The canonical SMILES for trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium is Cc1cc(C=C2Sc3ccccc3N2C)c2ccc(OCCC[N+](C)(C)C)cc2[n+]1-c1ccccc1.
What is the InChIKey of trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium?
The InChIKey is VLXBASCLAMLJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3OS/c1-23-20-24(21-31-32(2)28-14-9-10-15-30(28)36-31)27-17-16-26(35-19-11-18-34(3,4)5)22-29(27)33(23)25-12-7-6-8-13-25/h6-10,12-17,20-22H,11,18-19H2,1-5H3/q+2.
What are the key properties of trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium?
trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium has a molecular weight of 497.71 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium is sourced from PubChem (CID 58675711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).