(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine

C25H30N3O+ — CID 7420750

IUPAC(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine
SMILESCCCOc1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C25H29N3O/c1-2-18-29-24-12-10-21(11-13-24)19-26-28-16-14-27(15-17-28)20-23-8-5-7-22-6-3-4-9-25(22)23/h3-13,19H,2,14-18,20H2,1H3/p+1/b26-19-
InChIKeyPQESZVMKWRVOIM-XHPQRKPJSA-O
MW388.54 g/mol
LogP3.36
Rot. Bonds7

About (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine

(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine (PubChem CID 7420750) has the molecular formula C25H30N3O+ and a molecular weight of 388.54 g/mol. Its IUPAC name is (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine
PubChem CID7420750
Molecular FormulaC25H30N3O+
Molecular Weight388.54 g/mol
Exact Mass388.24
IUPAC Name(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine
SMILESCCCOc1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C25H29N3O/c1-2-18-29-24-12-10-21(11-13-24)19-26-28-16-14-27(15-17-28)20-23-8-5-7-22-6-3-4-9-25(22)23/h3-13,19H,2,14-18,20H2,1H3/p+1/b26-19-
InChIKeyPQESZVMKWRVOIM-XHPQRKPJSA-O
XLogP3.36
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine?
The IUPAC name of (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine (CID 7420750) is (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine is CCCOc1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine?
The InChIKey is PQESZVMKWRVOIM-XHPQRKPJSA-O. The full InChI is InChI=1S/C25H29N3O/c1-2-18-29-24-12-10-21(11-13-24)19-26-28-16-14-27(15-17-28)20-23-8-5-7-22-6-3-4-9-25(22)23/h3-13,19H,2,14-18,20H2,1H3/p+1/b26-19-.
What are the key properties of (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine?
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine has a molecular weight of 388.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine is sourced from PubChem (CID 7420750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).