1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate

C16H22ClN5O5 — CID 87902192

IUPAC1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCC(O)CC2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H22N5O.ClHO4/c1-19-11-12-20(2)16(19)18-17-13-3-5-14(6-4-13)21-9-7-15(22)8-10-21;2-1(3,4)5/h3-6,11-12,15,22H,7-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMEJCVEAHNNXFMB-UHFFFAOYSA-M
MW399.84 g/mol
LogP-2.53
Rot. Bonds3

About 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate

1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate (PubChem CID 87902192) has the molecular formula C16H22ClN5O5 and a molecular weight of 399.84 g/mol. Its IUPAC name is 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate.

Molecular Properties

Compound Name1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
PubChem CID87902192
Molecular FormulaC16H22ClN5O5
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCC(O)CC2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H22N5O.ClHO4/c1-19-11-12-20(2)16(19)18-17-13-3-5-14(6-4-13)21-9-7-15(22)8-10-21;2-1(3,4)5/h3-6,11-12,15,22H,7-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMEJCVEAHNNXFMB-UHFFFAOYSA-M
XLogP-2.53
TPSA149.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate?
The IUPAC name of 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate (CID 87902192) is 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate.
What is the SMILES notation for 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate?
The canonical SMILES for 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate is Cn1cc[n+](C)c1/N=N/c1ccc(N2CCC(O)CC2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate?
The InChIKey is MEJCVEAHNNXFMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N5O.ClHO4/c1-19-11-12-20(2)16(19)18-17-13-3-5-14(6-4-13)21-9-7-15(22)8-10-21;2-1(3,4)5/h3-6,11-12,15,22H,7-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate?
1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate has a molecular weight of 399.84 g/mol, XLogP of -2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate is sourced from PubChem (CID 87902192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).