1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol

C31H31N7O+2 — CID 135556058

IUPAC1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol
SMILESCN(C)c1ccc(/N=N/c2cccc[n+]2CCC[n+]2ccccc2/N=N/c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C31H30N7O/c1-36(2)26-17-15-25(16-18-26)32-33-29-12-5-7-20-37(29)22-9-23-38-21-8-6-13-30(38)34-35-31-27-11-4-3-10-24(27)14-19-28(31)39/h3-8,10-21H,9,22-23H2,1-2H3/q+1/p+1
InChIKeyAPHVHSGCEMGCMY-UHFFFAOYSA-O
MW517.64 g/mol
LogP7.11
Rot. Bonds9

About 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol

1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol (PubChem CID 135556058) has the molecular formula C31H31N7O+2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol
PubChem CID135556058
Molecular FormulaC31H31N7O+2
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol
SMILESCN(C)c1ccc(/N=N/c2cccc[n+]2CCC[n+]2ccccc2/N=N/c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C31H30N7O/c1-36(2)26-17-15-25(16-18-26)32-33-29-12-5-7-20-37(29)22-9-23-38-21-8-6-13-30(38)34-35-31-27-11-4-3-10-24(27)14-19-28(31)39/h3-8,10-21H,9,22-23H2,1-2H3/q+1/p+1
InChIKeyAPHVHSGCEMGCMY-UHFFFAOYSA-O
XLogP7.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 57.11
H-Bond Donors ≤ 51
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': '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-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol?
The IUPAC name of 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol (CID 135556058) is 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol?
The canonical SMILES for 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol is CN(C)c1ccc(/N=N/c2cccc[n+]2CCC[n+]2ccccc2/N=N/c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol?
The InChIKey is APHVHSGCEMGCMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N7O/c1-36(2)26-17-15-25(16-18-26)32-33-29-12-5-7-20-37(29)22-9-23-38-21-8-6-13-30(38)34-35-31-27-11-4-3-10-24(27)14-19-28(31)39/h3-8,10-21H,9,22-23H2,1-2H3/q+1/p+1.
What are the key properties of 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol?
1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol has a molecular weight of 517.64 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]naphthalen-2-ol is sourced from PubChem (CID 135556058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).