3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

C27H45N4O2S+ — CID 58019302

IUPAC3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1cc(N(CC(C)COC(C)(C)C)CC(C)COC(C)(C)C)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C27H45N4O2S/c1-20(18-32-26(4,5)6)16-31(17-21(2)19-33-27(7,8)9)23-11-12-24(22(3)15-23)28-29-25-30(10)13-14-34-25/h11-15,20-21H,16-19H2,1-10H3/q+1
InChIKeyREUMIDYEOWBKPV-UHFFFAOYSA-N
MW489.75 g/mol
LogP7.01
Rot. Bonds11

About 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 58019302) has the molecular formula C27H45N4O2S+ and a molecular weight of 489.75 g/mol. Its IUPAC name is 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound Name3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID58019302
Molecular FormulaC27H45N4O2S+
Molecular Weight489.75 g/mol
Exact Mass489.33
IUPAC Name3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1cc(N(CC(C)COC(C)(C)C)CC(C)COC(C)(C)C)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C27H45N4O2S/c1-20(18-32-26(4,5)6)16-31(17-21(2)19-33-27(7,8)9)23-11-12-24(22(3)15-23)28-29-25-30(10)13-14-34-25/h11-15,20-21H,16-19H2,1-10H3/q+1
InChIKeyREUMIDYEOWBKPV-UHFFFAOYSA-N
XLogP7.01
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 57.01
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 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 58019302) is 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is Cc1cc(N(CC(C)COC(C)(C)C)CC(C)COC(C)(C)C)ccc1/N=N/c1scc[n+]1C.
What is the InChIKey of 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is REUMIDYEOWBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N4O2S/c1-20(18-32-26(4,5)6)16-31(17-21(2)19-33-27(7,8)9)23-11-12-24(22(3)15-23)28-29-25-30(10)13-14-34-25/h11-15,20-21H,16-19H2,1-10H3/q+1.
What are the key properties of 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 489.75 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 58019302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).