[4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate

C27H28N3O2+ — CID 7421261

IUPAC[4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C27H27N3O2/c1-19(21-11-13-22(14-12-21)32-20(2)31)28-30-17-15-29(16-18-30)27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,27H,15-18H2,1-2H3/p+1/b28-19-
InChIKeySSKGBBFVZUMLCS-USHMODERSA-O
MW426.54 g/mol
LogP3.31
Rot. Bonds4

About [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate

[4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 7421261) has the molecular formula C27H28N3O2+ and a molecular weight of 426.54 g/mol. Its IUPAC name is [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID7421261
Molecular FormulaC27H28N3O2+
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC Name[4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C27H27N3O2/c1-19(21-11-13-22(14-12-21)32-20(2)31)28-30-17-15-29(16-18-30)27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,27H,15-18H2,1-2H3/p+1/b28-19-
InChIKeySSKGBBFVZUMLCS-USHMODERSA-O
XLogP3.31
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate (CID 7421261) is [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(/C(C)=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is SSKGBBFVZUMLCS-USHMODERSA-O. The full InChI is InChI=1S/C27H27N3O2/c1-19(21-11-13-22(14-12-21)32-20(2)31)28-30-17-15-29(16-18-30)27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,27H,15-18H2,1-2H3/p+1/b28-19-.
What are the key properties of [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate?
[4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 426.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 7421261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).