1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane

C18H33N6O+ — CID 145155320

IUPAC1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane
SMILESCC.CC.Cn1cc[n+](C)c1/N=N/c1ccc(NCC(O)CN)cc1
InChIInChI=1S/C14H20N6O.2C2H6/c1-19-7-8-20(2)14(19)18-17-12-5-3-11(4-6-12)16-10-13(21)9-15;2*1-2/h3-8,13,21H,9-10,15H2,1-2H3;2*1-2H3/p+1
InChIKeyANZQGBWBMGEHKX-UHFFFAOYSA-O
MW349.50 g/mol
LogP3.05
Rot. Bonds6

About 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane

1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane (PubChem CID 145155320) has the molecular formula C18H33N6O+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane.

Molecular Properties

Compound Name1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane
PubChem CID145155320
Molecular FormulaC18H33N6O+
Molecular Weight349.50 g/mol
Exact Mass349.27
IUPAC Name1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane
SMILESCC.CC.Cn1cc[n+](C)c1/N=N/c1ccc(NCC(O)CN)cc1
InChIInChI=1S/C14H20N6O.2C2H6/c1-19-7-8-20(2)14(19)18-17-12-5-3-11(4-6-12)16-10-13(21)9-15;2*1-2/h3-8,13,21H,9-10,15H2,1-2H3;2*1-2H3/p+1
InChIKeyANZQGBWBMGEHKX-UHFFFAOYSA-O
XLogP3.05
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane?
The IUPAC name of 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane (CID 145155320) is 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane.
What is the SMILES notation for 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane?
The canonical SMILES for 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane is CC.CC.Cn1cc[n+](C)c1/N=N/c1ccc(NCC(O)CN)cc1.
What is the InChIKey of 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane?
The InChIKey is ANZQGBWBMGEHKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N6O.2C2H6/c1-19-7-8-20(2)14(19)18-17-12-5-3-11(4-6-12)16-10-13(21)9-15;2*1-2/h3-8,13,21H,9-10,15H2,1-2H3;2*1-2H3/p+1.
What are the key properties of 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane?
1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane has a molecular weight of 349.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane is sourced from PubChem (CID 145155320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).