N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine

C26H32N8O2S2+2 — CID 121365202

IUPACN,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
SMILESCOc1cc(/N=N/c2scc[n+]2C)ccc1NCCCCNc1ccc(/N=N/c2scc[n+]2C)cc1OC
InChIInChI=1S/C26H30N8O2S2/c1-33-13-15-37-25(33)31-29-19-7-9-21(23(17-19)35-3)27-11-5-6-12-28-22-10-8-20(18-24(22)36-4)30-32-26-34(2)14-16-38-26/h7-10,13-18H,5-6,11-12H2,1-4H3/p+2
InChIKeyMLNVXKHYTJCLSF-UHFFFAOYSA-P
MW552.73 g/mol
LogP6.61
Rot. Bonds13

About N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine

N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (PubChem CID 121365202) has the molecular formula C26H32N8O2S2+2 and a molecular weight of 552.73 g/mol. Its IUPAC name is N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
PubChem CID121365202
Molecular FormulaC26H32N8O2S2+2
Molecular Weight552.73 g/mol
Exact Mass552.21
IUPAC NameN,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
SMILESCOc1cc(/N=N/c2scc[n+]2C)ccc1NCCCCNc1ccc(/N=N/c2scc[n+]2C)cc1OC
InChIInChI=1S/C26H30N8O2S2/c1-33-13-15-37-25(33)31-29-19-7-9-21(23(17-19)35-3)27-11-5-6-12-28-22-10-8-20(18-24(22)36-4)30-32-26-34(2)14-16-38-26/h7-10,13-18H,5-6,11-12H2,1-4H3/p+2
InChIKeyMLNVXKHYTJCLSF-UHFFFAOYSA-P
XLogP6.61
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (CID 121365202) is N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is COc1cc(/N=N/c2scc[n+]2C)ccc1NCCCCNc1ccc(/N=N/c2scc[n+]2C)cc1OC.
What is the InChIKey of N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The InChIKey is MLNVXKHYTJCLSF-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H30N8O2S2/c1-33-13-15-37-25(33)31-29-19-7-9-21(23(17-19)35-3)27-11-5-6-12-28-22-10-8-20(18-24(22)36-4)30-32-26-34(2)14-16-38-26/h7-10,13-18H,5-6,11-12H2,1-4H3/p+2.
What are the key properties of N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine has a molecular weight of 552.73 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is sourced from PubChem (CID 121365202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).