(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride

C21H21ClN4S — CID 68834518

IUPAC(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride
SMILESCCC[n+]1ccsc1/N=N/c1c(-c2ccccc2)n(C)c2ccccc12.[Cl-]
InChIInChI=1S/C21H21N4S.ClH/c1-3-13-25-14-15-26-21(25)23-22-19-17-11-7-8-12-18(17)24(2)20(19)16-9-5-4-6-10-16;/h4-12,14-15H,3,13H2,1-2H3;1H/q+1;/p-1
InChIKeyDKAYZKOTZZDCPX-UHFFFAOYSA-M
MW396.95 g/mol
LogP3.02
Rot. Bonds5

About (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride

(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride (PubChem CID 68834518) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride.

Molecular Properties

Compound Name(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride
PubChem CID68834518
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride
SMILESCCC[n+]1ccsc1/N=N/c1c(-c2ccccc2)n(C)c2ccccc12.[Cl-]
InChIInChI=1S/C21H21N4S.ClH/c1-3-13-25-14-15-26-21(25)23-22-19-17-11-7-8-12-18(17)24(2)20(19)16-9-5-4-6-10-16;/h4-12,14-15H,3,13H2,1-2H3;1H/q+1;/p-1
InChIKeyDKAYZKOTZZDCPX-UHFFFAOYSA-M
XLogP3.02
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
The IUPAC name of (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride (CID 68834518) is (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride.
What is the SMILES notation for (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
The canonical SMILES for (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride is CCC[n+]1ccsc1/N=N/c1c(-c2ccccc2)n(C)c2ccccc12.[Cl-].
What is the InChIKey of (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
The InChIKey is DKAYZKOTZZDCPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N4S.ClH/c1-3-13-25-14-15-26-21(25)23-22-19-17-11-7-8-12-18(17)24(2)20(19)16-9-5-4-6-10-16;/h4-12,14-15H,3,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride has a molecular weight of 396.95 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride is sourced from PubChem (CID 68834518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).