N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine

C27H34N8S2+2 — CID 121364421

IUPACN,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
SMILESCN(CCCCCN(C)c1ccc(/N=N/c2scc[n+]2C)cc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C27H34N8S2/c1-32(24-12-8-22(9-13-24)28-30-26-34(3)18-20-36-26)16-6-5-7-17-33(2)25-14-10-23(11-15-25)29-31-27-35(4)19-21-37-27/h8-15,18-21H,5-7,16-17H2,1-4H3/q+2
InChIKeyHWEAYHZOJSLERD-UHFFFAOYSA-N
MW534.76 g/mol
LogP7.03
Rot. Bonds12

About N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine

N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine (PubChem CID 121364421) has the molecular formula C27H34N8S2+2 and a molecular weight of 534.76 g/mol. Its IUPAC name is N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
PubChem CID121364421
Molecular FormulaC27H34N8S2+2
Molecular Weight534.76 g/mol
Exact Mass534.23
IUPAC NameN,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
SMILESCN(CCCCCN(C)c1ccc(/N=N/c2scc[n+]2C)cc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C27H34N8S2/c1-32(24-12-8-22(9-13-24)28-30-26-34(3)18-20-36-26)16-6-5-7-17-33(2)25-14-10-23(11-15-25)29-31-27-35(4)19-21-37-27/h8-15,18-21H,5-7,16-17H2,1-4H3/q+2
InChIKeyHWEAYHZOJSLERD-UHFFFAOYSA-N
XLogP7.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
The IUPAC name of N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine (CID 121364421) is N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine is CN(CCCCCN(C)c1ccc(/N=N/c2scc[n+]2C)cc1)c1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
The InChIKey is HWEAYHZOJSLERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8S2/c1-32(24-12-8-22(9-13-24)28-30-26-34(3)18-20-36-26)16-6-5-7-17-33(2)25-14-10-23(11-15-25)29-31-27-35(4)19-21-37-27/h8-15,18-21H,5-7,16-17H2,1-4H3/q+2.
What are the key properties of N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine?
N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine has a molecular weight of 534.76 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine is sourced from PubChem (CID 121364421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).