4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline

C30H36N8+2 — CID 58671803

IUPAC4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2cccc[n+]2CCCC[n+]2ccccc2/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C30H36N8/c1-35(2)27-17-13-25(14-18-27)31-33-29-11-5-7-21-37(29)23-9-10-24-38-22-8-6-12-30(38)34-32-26-15-19-28(20-16-26)36(3)4/h5-8,11-22H,9-10,23-24H2,1-4H3/q+2
InChIKeyMKZOCXYUFDGQEI-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.70
Rot. Bonds11

About 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline

4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline (PubChem CID 58671803) has the molecular formula C30H36N8+2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline
PubChem CID58671803
Molecular FormulaC30H36N8+2
Molecular Weight508.67 g/mol
Exact Mass508.31
IUPAC Name4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2cccc[n+]2CCCC[n+]2ccccc2/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C30H36N8/c1-35(2)27-17-13-25(14-18-27)31-33-29-11-5-7-21-37(29)23-9-10-24-38-22-8-6-12-30(38)34-32-26-15-19-28(20-16-26)36(3)4/h5-8,11-22H,9-10,23-24H2,1-4H3/q+2
InChIKeyMKZOCXYUFDGQEI-UHFFFAOYSA-N
XLogP6.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline (CID 58671803) is 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline is CN(C)c1ccc(/N=N/c2cccc[n+]2CCCC[n+]2ccccc2/N=N/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline?
The InChIKey is MKZOCXYUFDGQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8/c1-35(2)27-17-13-25(14-18-27)31-33-29-11-5-7-21-37(29)23-9-10-24-38-22-8-6-12-30(38)34-32-26-15-19-28(20-16-26)36(3)4/h5-8,11-22H,9-10,23-24H2,1-4H3/q+2.
What are the key properties of 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline?
4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline has a molecular weight of 508.67 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 58671803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).