(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

C24H25ClN3+ — CID 6887514

IUPAC(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
SMILESClC(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)=C/c1ccccc1
InChIInChI=1S/C24H24ClN3/c25-23(17-20-7-2-1-3-8-20)18-26-28-15-13-27(14-16-28)19-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,17-18H,13-16,19H2/p+1/b23-17+,26-18-
InChIKeyUDYPPZIJZOYFEZ-BJNVVXQISA-O
MW390.94 g/mol
LogP3.81
Rot. Bonds5

About (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine (PubChem CID 6887514) has the molecular formula C24H25ClN3+ and a molecular weight of 390.94 g/mol. Its IUPAC name is (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
PubChem CID6887514
Molecular FormulaC24H25ClN3+
Molecular Weight390.94 g/mol
Exact Mass390.17
IUPAC Name(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
SMILESClC(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)=C/c1ccccc1
InChIInChI=1S/C24H24ClN3/c25-23(17-20-7-2-1-3-8-20)18-26-28-15-13-27(14-16-28)19-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,17-18H,13-16,19H2/p+1/b23-17+,26-18-
InChIKeyUDYPPZIJZOYFEZ-BJNVVXQISA-O
XLogP3.81
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine?
The IUPAC name of (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine (CID 6887514) is (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine is ClC(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)=C/c1ccccc1.
What is the InChIKey of (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine?
The InChIKey is UDYPPZIJZOYFEZ-BJNVVXQISA-O. The full InChI is InChI=1S/C24H24ClN3/c25-23(17-20-7-2-1-3-8-20)18-26-28-15-13-27(14-16-28)19-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,17-18H,13-16,19H2/p+1/b23-17+,26-18-.
What are the key properties of (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine?
(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine has a molecular weight of 390.94 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 6887514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).