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

C28H36N8S2+2 — CID 121365169

IUPACN,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
SMILESCc1cc(N(C)CCCCN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C28H36N8S2/c1-21-19-23(9-11-25(21)29-31-27-35(5)15-17-37-27)33(3)13-7-8-14-34(4)24-10-12-26(22(2)20-24)30-32-28-36(6)16-18-38-28/h9-12,15-20H,7-8,13-14H2,1-6H3/q+2
InChIKeyFXCLYWUCSCZMNC-UHFFFAOYSA-N
MW548.79 g/mol
LogP7.26
Rot. Bonds11

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

N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (PubChem CID 121365169) has the molecular formula C28H36N8S2+2 and a molecular weight of 548.79 g/mol. Its IUPAC name is N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
PubChem CID121365169
Molecular FormulaC28H36N8S2+2
Molecular Weight548.79 g/mol
Exact Mass548.25
IUPAC NameN,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
SMILESCc1cc(N(C)CCCCN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C28H36N8S2/c1-21-19-23(9-11-25(21)29-31-27-35(5)15-17-37-27)33(3)13-7-8-14-34(4)24-10-12-26(22(2)20-24)30-32-28-36(6)16-18-38-28/h9-12,15-20H,7-8,13-14H2,1-6H3/q+2
InChIKeyFXCLYWUCSCZMNC-UHFFFAOYSA-N
XLogP7.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 57.26
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[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The IUPAC name of N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (CID 121365169) is N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The canonical SMILES for N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is Cc1cc(N(C)CCCCN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C.
What is the InChIKey of N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
The InChIKey is FXCLYWUCSCZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8S2/c1-21-19-23(9-11-25(21)29-31-27-35(5)15-17-37-27)33(3)13-7-8-14-34(4)24-10-12-26(22(2)20-24)30-32-28-36(6)16-18-38-28/h9-12,15-20H,7-8,13-14H2,1-6H3/q+2.
What are the key properties of N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?
N,N'-dimethyl-N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine has a molecular weight of 548.79 g/mol, XLogP of 7.26, 11 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[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is sourced from PubChem (CID 121365169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).