4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide

C20H29IN2S — CID 139604449

IUPAC4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
SMILESCC(C)CN(C=CC=Cc1sc2ccccc2[n+]1C)CC(C)C.[I-]
InChIInChI=1S/C20H29N2S.HI/c1-16(2)14-22(15-17(3)4)13-9-8-12-20-21(5)18-10-6-7-11-19(18)23-20;/h6-13,16-17H,14-15H2,1-5H3;1H/q+1;/p-1
InChIKeyQLNGBWYSGCKPKH-UHFFFAOYSA-M
MW456.44 g/mol
LogP1.87
Rot. Bonds7

About 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide

4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide (PubChem CID 139604449) has the molecular formula C20H29IN2S and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide.

Molecular Properties

Compound Name4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
PubChem CID139604449
Molecular FormulaC20H29IN2S
Molecular Weight456.44 g/mol
Exact Mass456.11
IUPAC Name4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
SMILESCC(C)CN(C=CC=Cc1sc2ccccc2[n+]1C)CC(C)C.[I-]
InChIInChI=1S/C20H29N2S.HI/c1-16(2)14-22(15-17(3)4)13-9-8-12-20-21(5)18-10-6-7-11-19(18)23-20;/h6-13,16-17H,14-15H2,1-5H3;1H/q+1;/p-1
InChIKeyQLNGBWYSGCKPKH-UHFFFAOYSA-M
XLogP1.87
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 10150699
2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 87384760
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11123424
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide?
The IUPAC name of 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide (CID 139604449) is 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide.
What is the SMILES notation for 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide?
The canonical SMILES for 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide is CC(C)CN(C=CC=Cc1sc2ccccc2[n+]1C)CC(C)C.[I-].
What is the InChIKey of 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide?
The InChIKey is QLNGBWYSGCKPKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N2S.HI/c1-16(2)14-22(15-17(3)4)13-9-8-12-20-21(5)18-10-6-7-11-19(18)23-20;/h6-13,16-17H,14-15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide?
4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide has a molecular weight of 456.44 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide is sourced from PubChem (CID 139604449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).