1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine

C25H26N5S+ — CID 68877499

IUPAC1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine
SMILESCc1c[n+](C)c(/N=N/c2cccc(NCc3ccccc3)c2NCc2ccccc2)s1
InChIInChI=1S/C25H25N5S/c1-19-18-30(2)25(31-19)29-28-23-15-9-14-22(26-16-20-10-5-3-6-11-20)24(23)27-17-21-12-7-4-8-13-21/h3-15,18H,16-17H2,1-2H3,(H,26,28)/p+1
InChIKeyJWLHGDDVFFQHGC-UHFFFAOYSA-O
MW428.59 g/mol
LogP6.52
Rot. Bonds8

About 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine

1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine (PubChem CID 68877499) has the molecular formula C25H26N5S+ and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine
PubChem CID68877499
Molecular FormulaC25H26N5S+
Molecular Weight428.59 g/mol
Exact Mass428.19
IUPAC Name1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine
SMILESCc1c[n+](C)c(/N=N/c2cccc(NCc3ccccc3)c2NCc2ccccc2)s1
InChIInChI=1S/C25H25N5S/c1-19-18-30(2)25(31-19)29-28-23-15-9-14-22(26-16-20-10-5-3-6-11-20)24(23)27-17-21-12-7-4-8-13-21/h3-15,18H,16-17H2,1-2H3,(H,26,28)/p+1
InChIKeyJWLHGDDVFFQHGC-UHFFFAOYSA-O
XLogP6.52
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.52
H-Bond Donors ≤ 52
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 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine?
The IUPAC name of 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine (CID 68877499) is 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine is Cc1c[n+](C)c(/N=N/c2cccc(NCc3ccccc3)c2NCc2ccccc2)s1.
What is the InChIKey of 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine?
The InChIKey is JWLHGDDVFFQHGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N5S/c1-19-18-30(2)25(31-19)29-28-23-15-9-14-22(26-16-20-10-5-3-6-11-20)24(23)27-17-21-12-7-4-8-13-21/h3-15,18H,16-17H2,1-2H3,(H,26,28)/p+1.
What are the key properties of 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine?
1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine has a molecular weight of 428.59 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine is sourced from PubChem (CID 68877499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).