4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium

C27H36N4O2S+2 — CID 24991008

IUPAC4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
SMILESCOc1cc2c(/C=C3\Sc4ccccc4N3C)nc(CCCC[N+](C)(C)C)[n+](C)c2cc1OC
InChIInChI=1S/C27H36N4O2S/c1-29-22-18-24(33-7)23(32-6)16-19(22)20(28-26(29)14-10-11-15-31(3,4)5)17-27-30(2)21-12-8-9-13-25(21)34-27/h8-9,12-13,16-18H,10-11,14-15H2,1-7H3/q+2
InChIKeyVPBWAEXXQQOTTD-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.65
Rot. Bonds8

About 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium

4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium (PubChem CID 24991008) has the molecular formula C27H36N4O2S+2 and a molecular weight of 480.68 g/mol. Its IUPAC name is 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
PubChem CID24991008
Molecular FormulaC27H36N4O2S+2
Molecular Weight480.68 g/mol
Exact Mass480.25
IUPAC Name4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
SMILESCOc1cc2c(/C=C3\Sc4ccccc4N3C)nc(CCCC[N+](C)(C)C)[n+](C)c2cc1OC
InChIInChI=1S/C27H36N4O2S/c1-29-22-18-24(33-7)23(32-6)16-19(22)20(28-26(29)14-10-11-15-31(3,4)5)17-27-30(2)21-12-8-9-13-25(21)34-27/h8-9,12-13,16-18H,10-11,14-15H2,1-7H3/q+2
InChIKeyVPBWAEXXQQOTTD-UHFFFAOYSA-N
XLogP4.65
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium?
The IUPAC name of 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium (CID 24991008) is 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium.
What is the SMILES notation for 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium?
The canonical SMILES for 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium is COc1cc2c(/C=C3\Sc4ccccc4N3C)nc(CCCC[N+](C)(C)C)[n+](C)c2cc1OC.
What is the InChIKey of 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium?
The InChIKey is VPBWAEXXQQOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-29-22-18-24(33-7)23(32-6)16-19(22)20(28-26(29)14-10-11-15-31(3,4)5)17-27-30(2)21-12-8-9-13-25(21)34-27/h8-9,12-13,16-18H,10-11,14-15H2,1-7H3/q+2.
What are the key properties of 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium?
4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium has a molecular weight of 480.68 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium is sourced from PubChem (CID 24991008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).