3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

C34H59N7OS+4 — CID 174288397

IUPAC3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCc1cc(C=C2Sc3cc(C(=O)NCCC[N+](C)(C)CCC[N+](C)(C)C)ccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C
InChIInChI=1S/C34H58N7OS/c1-27-24-29(36-32(37(27)2)16-12-13-20-39(4,5)6)26-33-38(3)30-18-17-28(25-31(30)43-33)34(42)35-19-14-22-41(10,11)23-15-21-40(7,8)9/h17-18,24-26H,12-16,19-23H2,1-11H3/q+3/p+1
InChIKeyZARRMGJWFREGDP-UHFFFAOYSA-O
MW613.96 g/mol
LogP4.08
Rot. Bonds15

About 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium

3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 174288397) has the molecular formula C34H59N7OS+4 and a molecular weight of 613.96 g/mol. Its IUPAC name is 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.

Molecular Properties

Compound Name3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
PubChem CID174288397
Molecular FormulaC34H59N7OS+4
Molecular Weight613.96 g/mol
Exact Mass613.45
IUPAC Name3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCc1cc(C=C2Sc3cc(C(=O)NCCC[N+](C)(C)CCC[N+](C)(C)C)ccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C
InChIInChI=1S/C34H58N7OS/c1-27-24-29(36-32(37(27)2)16-12-13-20-39(4,5)6)26-33-38(3)30-18-17-28(25-31(30)43-33)34(42)35-19-14-22-41(10,11)23-15-21-40(7,8)9/h17-18,24-26H,12-16,19-23H2,1-11H3/q+3/p+1
InChIKeyZARRMGJWFREGDP-UHFFFAOYSA-O
XLogP4.08
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.96
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[1,6-dimethyl-4-[(E)-[3-methyl-6-[4-(trimethylazaniumyl)butanoylamino]-1,3-benzothiazol-2-ylidene]methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium
CID 171634627
4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
CID 66830829
2-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]propyl]guanidine
CID 129252627
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
CID 158146250
(2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid
CID 59832377
3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium
CID 123999183
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium
CID 159909481
2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
CID 138399033

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The IUPAC name of 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium (CID 174288397) is 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium.
What is the SMILES notation for 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The canonical SMILES for 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is Cc1cc(C=C2Sc3cc(C(=O)NCCC[N+](C)(C)CCC[N+](C)(C)C)ccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C.
What is the InChIKey of 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The InChIKey is ZARRMGJWFREGDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H58N7OS/c1-27-24-29(36-32(37(27)2)16-12-13-20-39(4,5)6)26-33-38(3)30-18-17-28(25-31(30)43-33)34(42)35-19-14-22-41(10,11)23-15-21-40(7,8)9/h17-18,24-26H,12-16,19-23H2,1-11H3/q+3/p+1.
What are the key properties of 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium?
3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium has a molecular weight of 613.96 g/mol, XLogP of 4.08, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium is sourced from PubChem (CID 174288397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).