3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol

C31H33N6O2+ — CID 58663325

IUPAC3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol
SMILESCCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(NCC(O)CO)cc4)cc3[n+](-c3ccccc3)c2c1
InChIInChI=1S/C31H32N6O2/c1-3-36(4-2)26-15-17-29-31(19-26)37(25-8-6-5-7-9-25)30-18-24(14-16-28(30)33-29)35-34-23-12-10-22(11-13-23)32-20-27(39)21-38/h5-19,27,38-39H,3-4,20-21H2,1-2H3/p+1
InChIKeyIWKGZFRRUCBJPV-UHFFFAOYSA-O
MW521.65 g/mol
LogP5.69
Rot. Bonds10

About 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol

3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol (PubChem CID 58663325) has the molecular formula C31H33N6O2+ and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol
PubChem CID58663325
Molecular FormulaC31H33N6O2+
Molecular Weight521.65 g/mol
Exact Mass521.27
IUPAC Name3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol
SMILESCCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(NCC(O)CO)cc4)cc3[n+](-c3ccccc3)c2c1
InChIInChI=1S/C31H32N6O2/c1-3-36(4-2)26-15-17-29-31(19-26)37(25-8-6-5-7-9-25)30-18-24(14-16-28(30)33-29)35-34-23-12-10-22(11-13-23)32-20-27(39)21-38/h5-19,27,38-39H,3-4,20-21H2,1-2H3/p+1
InChIKeyIWKGZFRRUCBJPV-UHFFFAOYSA-O
XLogP5.69
TPSA97.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol?
The IUPAC name of 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol (CID 58663325) is 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol is CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(NCC(O)CO)cc4)cc3[n+](-c3ccccc3)c2c1.
What is the InChIKey of 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol?
The InChIKey is IWKGZFRRUCBJPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32N6O2/c1-3-36(4-2)26-15-17-29-31(19-26)37(25-8-6-5-7-9-25)30-18-24(14-16-28(30)33-29)35-34-23-12-10-22(11-13-23)32-20-27(39)21-38/h5-19,27,38-39H,3-4,20-21H2,1-2H3/p+1.
What are the key properties of 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol?
3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol has a molecular weight of 521.65 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]anilino]propane-1,2-diol is sourced from PubChem (CID 58663325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).