4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline

C20H31N4O2S+ — CID 58388611

IUPAC4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline
SMILESCCCC[n+]1ccsc1/N=N/c1ccc(N(CCOC)CCOC)cc1C
InChIInChI=1S/C20H31N4O2S/c1-5-6-9-24-12-15-27-20(24)22-21-19-8-7-18(16-17(19)2)23(10-13-25-3)11-14-26-4/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/q+1
InChIKeyDUCQQFOVGNURMI-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.66
Rot. Bonds12

About 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline

4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline (PubChem CID 58388611) has the molecular formula C20H31N4O2S+ and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline.

Molecular Properties

Compound Name4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline
PubChem CID58388611
Molecular FormulaC20H31N4O2S+
Molecular Weight391.56 g/mol
Exact Mass391.22
IUPAC Name4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline
SMILESCCCC[n+]1ccsc1/N=N/c1ccc(N(CCOC)CCOC)cc1C
InChIInChI=1S/C20H31N4O2S/c1-5-6-9-24-12-15-27-20(24)22-21-19-8-7-18(16-17(19)2)23(10-13-25-3)11-14-26-4/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/q+1
InChIKeyDUCQQFOVGNURMI-UHFFFAOYSA-N
XLogP4.66
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline?
The IUPAC name of 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline (CID 58388611) is 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline.
What is the SMILES notation for 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline?
The canonical SMILES for 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline is CCCC[n+]1ccsc1/N=N/c1ccc(N(CCOC)CCOC)cc1C.
What is the InChIKey of 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline?
The InChIKey is DUCQQFOVGNURMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O2S/c1-5-6-9-24-12-15-27-20(24)22-21-19-8-7-18(16-17(19)2)23(10-13-25-3)11-14-26-4/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/q+1.
What are the key properties of 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline?
4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline has a molecular weight of 391.56 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,N-bis(2-methoxyethyl)-3-methylaniline is sourced from PubChem (CID 58388611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).