N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

C15H21N4OS+ — CID 58992044

IUPACN,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2scc[n+]2C)c(OC)c1
InChIInChI=1S/C15H21N4OS/c1-5-19(6-2)12-7-8-13(14(11-12)20-4)16-17-15-18(3)9-10-21-15/h7-11H,5-6H2,1-4H3/q+1
InChIKeyZCMXNQVSERRWPY-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.84
Rot. Bonds6

About N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 58992044) has the molecular formula C15H21N4OS+ and a molecular weight of 305.43 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID58992044
Molecular FormulaC15H21N4OS+
Molecular Weight305.43 g/mol
Exact Mass305.14
IUPAC NameN,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2scc[n+]2C)c(OC)c1
InChIInChI=1S/C15H21N4OS/c1-5-19(6-2)12-7-8-13(14(11-12)20-4)16-17-15-18(3)9-10-21-15/h7-11H,5-6H2,1-4H3/q+1
InChIKeyZCMXNQVSERRWPY-UHFFFAOYSA-N
XLogP3.84
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 58992044) is N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2scc[n+]2C)c(OC)c1.
What is the InChIKey of N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is ZCMXNQVSERRWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4OS/c1-5-19(6-2)12-7-8-13(14(11-12)20-4)16-17-15-18(3)9-10-21-15/h7-11H,5-6H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 305.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 58992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).