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

C16H21ClN5O4+ — CID 87902195

IUPAC[1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCC(O[Cl+3]([O-])([O-])[O-])CC2)cc1
InChIInChI=1S/C16H21ClN5O4/c1-20-11-12-21(2)16(20)19-18-13-3-5-14(6-4-13)22-9-7-15(8-10-22)26-17(23,24)25/h3-6,11-12,15H,7-10H2,1-2H3/q+1
InChIKeyHAMWULRBAFDNAK-UHFFFAOYSA-N
MW382.83 g/mol
LogP-0.85
Rot. Bonds5

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

[1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate (PubChem CID 87902195) has the molecular formula C16H21ClN5O4+ and a molecular weight of 382.83 g/mol. Its IUPAC name is [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate.

Molecular Properties

Compound Name[1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate
PubChem CID87902195
Molecular FormulaC16H21ClN5O4+
Molecular Weight382.83 g/mol
Exact Mass382.13
IUPAC Name[1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCC(O[Cl+3]([O-])([O-])[O-])CC2)cc1
InChIInChI=1S/C16H21ClN5O4/c1-20-11-12-21(2)16(20)19-18-13-3-5-14(6-4-13)22-9-7-15(8-10-22)26-17(23,24)25/h3-6,11-12,15H,7-10H2,1-2H3/q+1
InChIKeyHAMWULRBAFDNAK-UHFFFAOYSA-N
XLogP-0.85
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-yl] perchlorate?
The IUPAC name of [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate (CID 87902195) is [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate.
What is the SMILES notation for [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate?
The canonical SMILES for [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate is Cn1cc[n+](C)c1/N=N/c1ccc(N2CCC(O[Cl+3]([O-])([O-])[O-])CC2)cc1.
What is the InChIKey of [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate?
The InChIKey is HAMWULRBAFDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN5O4/c1-20-11-12-21(2)16(20)19-18-13-3-5-14(6-4-13)22-9-7-15(8-10-22)26-17(23,24)25/h3-6,11-12,15H,7-10H2,1-2H3/q+1.
What are the key properties of [1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate?
[1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate has a molecular weight of 382.83 g/mol, XLogP of -0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-yl] perchlorate is sourced from PubChem (CID 87902195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).