2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol

C28H47N4O5S+ — CID 58019305

IUPAC2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol
SMILESCc1cc(N(CC(C)COC(C)C)CC(COC(C)C)OCCOCCO)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C28H47N4O5S/c1-21(2)36-19-23(5)17-32(18-26(20-37-22(3)4)35-14-13-34-12-11-33)25-8-9-27(24(6)16-25)29-30-28-31(7)10-15-38-28/h8-10,15-16,21-23,26,33H,11-14,17-20H2,1-7H3/q+1
InChIKeySHVBDAKCNWGCKQ-UHFFFAOYSA-N
MW551.77 g/mol
LogP4.98
Rot. Bonds19

About 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol

2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol (PubChem CID 58019305) has the molecular formula C28H47N4O5S+ and a molecular weight of 551.77 g/mol. Its IUPAC name is 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol
PubChem CID58019305
Molecular FormulaC28H47N4O5S+
Molecular Weight551.77 g/mol
Exact Mass551.33
IUPAC Name2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol
SMILESCc1cc(N(CC(C)COC(C)C)CC(COC(C)C)OCCOCCO)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C28H47N4O5S/c1-21(2)36-19-23(5)17-32(18-26(20-37-22(3)4)35-14-13-34-12-11-33)25-8-9-27(24(6)16-25)29-30-28-31(7)10-15-38-28/h8-10,15-16,21-23,26,33H,11-14,17-20H2,1-7H3/q+1
InChIKeySHVBDAKCNWGCKQ-UHFFFAOYSA-N
XLogP4.98
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'Aliphatic_long_chain', '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 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol?
The IUPAC name of 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol (CID 58019305) is 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol.
What is the SMILES notation for 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol?
The canonical SMILES for 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol is Cc1cc(N(CC(C)COC(C)C)CC(COC(C)C)OCCOCCO)ccc1/N=N/c1scc[n+]1C.
What is the InChIKey of 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol?
The InChIKey is SHVBDAKCNWGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N4O5S/c1-21(2)36-19-23(5)17-32(18-26(20-37-22(3)4)35-14-13-34-12-11-33)25-8-9-27(24(6)16-25)29-30-28-31(7)10-15-38-28/h8-10,15-16,21-23,26,33H,11-14,17-20H2,1-7H3/q+1.
What are the key properties of 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol?
2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol has a molecular weight of 551.77 g/mol, XLogP of 4.98, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-methyl-N-(2-methyl-3-propan-2-yloxypropyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethanol is sourced from PubChem (CID 58019305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).